7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-sulfonamide

• ChemBase编号: 577672
• 分子式: C17H19ClN2O4S
• 平均质量: 382.86176
• 单一同位素质量: 382.07540578
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1)N(C)C
• Canonical SMILES: Clc1cccc(c1)c1cc2CN(CCOc2c(c1)O)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H19ClN2O4S/c1-19(2)25(22,23)20-6-7-24-17-14(11-20)8-13(10-16(17)21)12-4-3-5-15(18)9-12/h3-5,8-10,21H,6-7,11H2,1-2H3
• InChIKey: CFYLCUMJORWFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-sulfonamide
• IUPAC传统名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
• 别名: 7-(3-chlorophenyl)-9-hydroxy-N,N-dimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.637838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2463493
• LogD (pH = 7.4): 2.2438948
• Log P: 2.246382
• 摩尔折射率: 97.4571 cm^3
• 极化性: 39.7374 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.12
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1