N,2,6,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide

• ChemBase编号: 714195
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c1(c2c(nc(c1)C)c(cc(c2)C)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H23N3OS/c1-12-8-13(2)19-16(9-12)17(10-14(3)22-19)20(24)23(5)7-6-18-15(4)21-11-25-18/h8-11H,6-7H2,1-5H3
• InChIKey: MJAVJVNVXGOFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: N,2,6,8-tetramethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: N,2,6,8-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): 3.5173447
• LogD (pH = 7.4): 3.522773
• Log P: 3.5228426
• 摩尔折射率: 102.587 cm^3
• 极化性: 39.720715 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