N,2,7,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 600068
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(C(=O)N(CCc2c(ncs2)C)C)c2c(nc(c1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1cc(C(=O)N(CCc2scnc2C)C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H23N3OS/c1-12-6-7-16-17(10-13(2)22-19(16)14(12)3)20(24)23(5)9-8-18-15(4)21-11-25-18/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: YKUDQETWSDGFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,7,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,7,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,7,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5131156
• LogD (pH = 7.4): 3.5227187
• Log P: 3.5228426
• 摩尔折射率: 102.587 cm^3
• 极化性: 39.720516 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.79
• LOG S: -4.16
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4