5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 623606
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCc3c(CC2)ccc(c3)OC)cc(c1C)C)N
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)C(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C20H24N2O4S/c1-13-10-17(12-19(14(13)2)27(21,24)25)20(23)22-8-6-15-4-5-18(26-3)11-16(15)7-9-22/h4-5,10-12H,6-9H2,1-3H3,(H2,21,24,25)
• InChIKey: BTASYEFXMZRTKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine-3-carbonyl)-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-2,3-dimethylbenzenesulfonamide
• 别名: 5-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)carbonyl]-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7994552
• LogD (pH = 7.4): 2.7988198
• Log P: 2.7994633
• 摩尔折射率: 106.3105 cm^3
• 极化性: 40.724335 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.88
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3