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

• ChemBase ID: 589510
• Molecular Formular: C29H30ClF3N2O5
• Molecular Mass: 579.0071096
• Monoisotopic Mass: 578.17953441
• SMILES: c12c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c1)OCC1OCCC1)OCCN(C2)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F)OC
• InChI: InChI=1S/C29H30ClF3N2O5/c1-36-22-5-6-25(37-2)19(11-22)15-35-7-9-39-28-20(16-35)10-18(12-26(28)40-17-23-4-3-8-38-23)27-24(30)13-21(14-34-27)29(31,32)33/h5-6,10-14,23H,3-4,7-9,15-17H2,1-2H3
• InChIKey: QBNKABBKABXUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.401109
• LogD (pH = 7.4): 5.4858756
• Log P: 5.552791
• Molar Refractivity: 144.7376 cm^3
• Polarizability: 56.59969 Å^3
• Polar Surface Area: 62.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 6.0
• LOG S: -6.43
• Polar Surface Area: 62.28 Å^2
• Rotatable Bonds: 6