N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase编号: 518656
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(c1ccc(C(NC(=O)c2cc3c(nc2)CCCC3)C)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C19H22N2O3S/c1-13(14-7-9-17(10-8-14)25(2,23)24)21-19(22)16-11-15-5-3-4-6-18(15)20-12-16/h7-13H,3-6H2,1-2H3,(H,21,22)
• InChIKey: WYJOIZYNDIHCJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)ethyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]ethyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.09377
• LogD (pH = 7.4): 2.1368368
• Log P: 2.1374166
• 摩尔折射率: 97.9696 cm^3
• 极化性: 38.00409 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 2.4
• LOG S: -3.86
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 4