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

• ChemBase编号: 600668
• 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)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C20H23N3OS/c1-5-15-6-7-18-16(11-15)17(10-13(2)22-18)20(24)23(4)9-8-19-14(3)21-12-25-19/h6-7,10-12H,5,8-9H2,1-4H3
• InChIKey: FJQKQTXYBHAOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N,2-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]quinoline-4-carboxamide
• 别名: 6-ethyl-N,2-dimethyl-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): 3.4485931
• LogD (pH = 7.4): 3.4539216
• Log P: 3.4539897
• 摩尔折射率: 102.1468 cm^3
• 极化性: 39.79806 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.86
• LOG S: -4.22
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5