N-(2-methoxyethyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 640050
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC(C)C)CC2)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CC(C)C
• InChI: InChI=1S/C17H26N2O4S/c1-13(2)10-17(20)19-8-6-14-11-16(5-4-15(14)12-19)24(21,22)18-7-9-23-3/h4-5,11,13,18H,6-10,12H2,1-3H3
• InChIKey: OQXCZDICQPXYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(2-methoxyethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(2-methoxyethyl)-2-(3-methylbutanoyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.122147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3962711
• LogD (pH = 7.4): 1.3955516
• Log P: 1.3962804
• 摩尔折射率: 94.0561 cm^3
• 极化性: 37.05092 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.31
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6