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

• ChemBase编号: 826683
• 分子式: C27H23ClF4N2O4
• 平均质量: 550.9291328
• 单一同位素质量: 550.12824779
• SMILES: N1(C(=O)c2cc(F)ccc2)Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C27H23ClF4N2O4/c28-22-12-19(27(30,31)32)13-33-24(22)17-9-18-14-34(26(35)16-3-1-4-20(29)10-16)6-8-37-25(18)23(11-17)38-15-21-5-2-7-36-21/h1,3-4,9-13,21H,2,5-8,14-15H2
• InChIKey: XDCQCGMYMFAMNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3-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-(3-fluorobenzoyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(3-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: 50.822258 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: -7.79
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5