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

• ChemBase编号: 576376
• 分子式: C26H23ClF4N2O5S
• 平均质量: 586.9828328
• 单一同位素质量: 586.09523341
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCOc2c(C1)cc(cc2OCC1CCCO1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C26H23ClF4N2O5S/c27-22-12-18(26(29,30)31)13-32-24(22)16-10-17-14-33(39(34,35)21-5-3-19(28)4-6-21)7-9-37-25(17)23(11-16)38-15-20-2-1-8-36-20/h3-6,10-13,20H,1-2,7-9,14-15H2
• InChIKey: JXLMKVQJXYQBHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.1227145
• LogD (pH = 7.4): 5.1228204
• Log P: 5.122822
• 摩尔折射率: 135.4362 cm^3
• 极化性: 53.33384 Å^3
• 极化表面积: 77.96 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: 7
• 质子供体: 0
• Log P: 5.86
• LOG S: -6.29
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5