N,1,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 539867
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C18H19N3O2S/c1-11-5-6-16-14(7-11)17(22)15(9-20(16)3)18(23)21(4)8-13-10-24-12(2)19-13/h5-7,9-10H,8H2,1-4H3
• InChIKey: RWTGSFAANLJDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N,1,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxoquinoline-3-carboxamide
• 别名: N,1,6-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1137452
• LogD (pH = 7.4): 2.1147263
• Log P: 2.114739
• 摩尔折射率: 95.7241 cm^3
• 极化性: 35.549267 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3