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

• ChemBase编号: 795229
• 分子式: C26H24ClF3N2O5S
• 平均质量: 568.9923696
• 单一同位素质量: 568.10465522
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3ncc(C(F)(F)F)cc3Cl)c2)OCC2OCCC2)OCC1)c1ccccc1
• Canonical SMILES: Clc1cc(cnc1c1cc2CN(CCOc2c(c1)OCC1CCCO1)S(=O)(=O)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C26H24ClF3N2O5S/c27-22-13-19(26(28,29)30)14-31-24(22)17-11-18-15-32(38(33,34)21-6-2-1-3-7-21)8-10-36-25(18)23(12-17)37-16-20-5-4-9-35-20/h1-3,6-7,11-14,20H,4-5,8-10,15-16H2
• InChIKey: GIRYDJNOIRZIJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzenesulfonyl)-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(benzenesulfonyl)-7-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-9-(oxolan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(phenylsulfonyl)-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): 4.9800124
• LogD (pH = 7.4): 4.9801183
• Log P: 4.9801197
• 摩尔折射率: 135.2198 cm^3
• 极化性: 53.55585 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: 5.72
• LOG S: -5.95
• 极化表面积: 77.96 Å^2
• 可自由旋转的化学键: 5