7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 339682
• Molecular Formular: C30H26ClF3N4O4
• Molecular Mass: 599.0000496
• Monoisotopic Mass: 598.15946767
• SMILES: N1(C(=O)c2ccc(n3nccc3)cc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)n1cccn1)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C30H26ClF3N4O4/c31-25-15-22(30(32,33)34)16-35-27(25)20-13-21-17-37(29(39)19-4-6-23(7-5-19)38-9-2-8-36-38)10-12-41-28(21)26(14-20)42-18-24-3-1-11-40-24/h2,4-9,13-16,24H,1,3,10-12,17-18H2
• InChIKey: ZNUKZSPXIMZFGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-[4-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-4-[4-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[4-(1H-pyrazol-1-yl)benzoyl]-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.3103833
• LogD (pH = 7.4): 5.310546
• Log P: 5.310548
• Molar Refractivity: 150.502 cm^3
• Polarizability: 58.112423 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 5.96
• LOG S: -8.6
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 6