4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase ID: 382074
• Molecular Formular: C21H17F3N2O4
• Molecular Mass: 418.3658896
• Monoisotopic Mass: 418.11404169
• SMILES: N1(C(=O)c2occc2)Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)c1ccco1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N2O4/c1-28-18-10-13(16-5-4-15(11-25-16)21(22,23)24)9-14-12-26(6-8-30-19(14)18)20(27)17-3-2-7-29-17/h2-5,7,9-11H,6,8,12H2,1H3
• InChIKey: XDOSZZHUUMAFDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC Traditional name: 4-(furan-2-carbonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• Synonyms: 4-(2-furoyl)-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2592094
• LogD (pH = 7.4): 3.2623026
• Log P: 3.2623422
• Molar Refractivity: 101.4717 cm^3
• Polarizability: 38.74982 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -4.97
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 2