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

• ChemBase编号: 702695
• 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)c1c(F)cccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1ccccc1F)C(F)(F)F
• InChI: InChI=1S/C26H23ClF4N2O5S/c27-20-12-18(26(29,30)31)13-32-24(20)16-10-17-14-33(39(34,35)23-6-2-1-5-21(23)28)7-9-37-25(17)22(11-16)38-15-19-4-3-8-36-19/h1-2,5-6,10-13,19H,3-4,7-9,14-15H2
• InChIKey: QCVDNEFNHPZZDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-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-(2-fluorobenzenesulfonyl)-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-[(2-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: 53.33563 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: -7.08
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5