N-(3-hydroxypropyl)-2,8-dimethyl-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide

• ChemBase编号: 688121
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(C(=O)N(Cc2sccc2)CCCO)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: OCCCN(C(=O)c1cc(C)nc2c1cccc2C)Cc1cccs1
• InChI: InChI=1S/C20H22N2O2S/c1-14-6-3-8-17-18(12-15(2)21-19(14)17)20(24)22(9-5-10-23)13-16-7-4-11-25-16/h3-4,6-8,11-12,23H,5,9-10,13H2,1-2H3
• InChIKey: QPDSQQCSHBRCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2,8-dimethyl-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2,8-dimethyl-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
• 别名: N-(3-hydroxypropyl)-2,8-dimethyl-N-(2-thienylmethyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.077114
• LogD (pH = 7.4): 3.080849
• Log P: 3.0808966
• 摩尔折射率: 101.144 cm^3
• 极化性: 39.53553 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 6