N-[2-(N-methylmethanesulfonamido)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide

• ChemBase编号: 504177
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c2NCCCc2ccc1)C)C
• Canonical SMILES: O=C(c1cccc2c1NCCC2)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N3O3S/c1-17(21(2,19)20)10-9-16-14(18)12-7-3-5-11-6-4-8-15-13(11)12/h3,5,7,15H,4,6,8-10H2,1-2H3,(H,16,18)
• InChIKey: RUIOQMAXBJIZQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• IUPAC传统名: N-[2-(N-methylmethanesulfonamido)ethyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
• 别名: N-{2-[methyl(methylsulfonyl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39388278
• LogD (pH = 7.4): 0.39535633
• Log P: 0.39537513
• 摩尔折射率: 84.0288 cm^3
• 极化性: 31.741781 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4