N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 529846
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S(=O)(=O)(N(CCNC(=O)C1NC(=O)c2c(C1)cccc2)C)C
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H19N3O4S/c1-17(22(2,20)21)8-7-15-14(19)12-9-10-5-3-4-6-11(10)13(18)16-12/h3-6,12H,7-9H2,1-2H3,(H,15,19)(H,16,18)
• InChIKey: ZVUNCTNODOPJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1-oxo-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0652987
• LogD (pH = 7.4): -1.0652987
• Log P: -1.0652986
• 摩尔折射率: 81.7828 cm^3
• 极化性: 31.932123 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.84
• LOG S: -2.17
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4