N-(2-hydroxyethyl)-2,8-dimethyl-N-[(5-methylthiophen-2-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 696693
• 分子式: C20H22N2O2S
• 平均质量: 354.46588
• 单一同位素质量: 354.14019895
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)CCO)c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: OCCN(C(=O)c1cc(C)nc2c1cccc2C)Cc1ccc(s1)C
• InChI: InChI=1S/C20H22N2O2S/c1-13-5-4-6-17-18(11-14(2)21-19(13)17)20(24)22(9-10-23)12-16-8-7-15(3)25-16/h4-8,11,23H,9-10,12H2,1-3H3
• InChIKey: ROSMKNOBGCRXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-2,8-dimethyl-N-[(5-methylthiophen-2-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-2,8-dimethyl-N-[(5-methylthiophen-2-yl)methyl]quinoline-4-carboxamide
• 别名: N-(2-hydroxyethyl)-2,8-dimethyl-N-[(5-methyl-2-thienyl)methyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.572907
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.66305
• LogD (pH = 7.4): 3.6667504
• Log P: 3.6667976
• 摩尔折射率: 101.3349 cm^3
• 极化性: 39.454403 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.24
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5