4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 395042
• 分子式: C24H23F3N2O6S
• 平均质量: 524.5094296
• 单一同位素质量: 524.12289213
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1Cc2c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)S(=O)(=O)c1cc(OC)ccc1OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C24H23F3N2O6S/c1-32-18-5-7-20(33-2)22(12-18)36(30,31)29-8-9-35-23-16(14-29)10-15(11-21(23)34-3)19-6-4-17(13-28-19)24(25,26)27/h4-7,10-13H,8-9,14H2,1-3H3
• InChIKey: BQRJYSBOCRNZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(2,5-dimethoxybenzenesulfonyl)-9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[(2,5-dimethoxyphenyl)sulfonyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6390126
• LogD (pH = 7.4): 3.642104
• Log P: 3.6421435
• 摩尔折射率: 125.0867 cm^3
• 极化性: 49.368477 Å^3
• 极化表面积: 87.19 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: 8
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.05
• 极化表面积: 87.19 Å^2
• 可自由旋转的化学键: 2