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

• ChemBase编号: 402597
• 分子式: C27H23ClF4N2O4
• 平均质量: 550.9291328
• 单一同位素质量: 550.12824779
• SMILES: C(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1c(F)cccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)C(=O)c1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C27H23ClF4N2O4/c28-21-12-18(27(30,31)32)13-33-24(21)16-10-17-14-34(26(35)20-5-1-2-6-22(20)29)7-9-37-25(17)23(11-16)38-15-19-4-3-8-36-19/h1-2,5-6,10-13,19H,3-4,7-9,14-15H2
• InChIKey: SHAMCYNFLNJRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2-fluorobenzoyl)-9-(tetrahydro-2-furanylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.367324
• LogD (pH = 7.4): 5.3674297
• Log P: 5.367431
• 摩尔折射率: 132.3567 cm^3
• 极化性: 50.82364 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.65
• LOG S: -7.66
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5