4-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)sulfonyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 516680
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1CCc2c(CC1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)S(=O)(=O)c1csc(c1)C(=O)NC
• InChI: InChI=1S/C17H20N2O4S2/c1-18-17(20)16-10-15(11-24-16)25(21,22)19-7-5-12-3-4-14(23-2)9-13(12)6-8-19/h3-4,9-11H,5-8H2,1-2H3,(H,18,20)
• InChIKey: KQQYDNWONNHLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(7-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-3-yl)sulfonyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)-N-methylthiophene-2-carboxamide
• 别名: 4-[(7-methoxy-1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)sulfonyl]-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.71945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.909178
• LogD (pH = 7.4): 1.9091761
• Log P: 1.909178
• 摩尔折射率: 98.0147 cm^3
• 极化性: 37.78654 Å^3
• 极化表面积: 75.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.21
• 极化表面积: 75.71 Å^2