1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 759716
• 分子式: C23H21N3O2S
• 平均质量: 403.49674
• 单一同位素质量: 403.13544793
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1cn(C)c2c(c1=O)cccc2)Cc1ccccn1
• InChI: InChI=1S/C23H21N3O2S/c1-16-10-11-18(29-16)14-26(13-17-7-5-6-12-24-17)23(28)20-15-25(2)21-9-4-3-8-19(21)22(20)27/h3-12,15H,13-14H2,1-2H3
• InChIKey: QGGYYDZDRFBOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• 别名: 1-methyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-N-(pyridin-2-ylmethyl)-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): 3.8673398
• LogD (pH = 7.4): 3.8847756
• Log P: 3.8850029
• 摩尔折射率: 115.4357 cm^3
• 极化性: 43.34091 Å^3
• 极化表面积: 53.51 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: 2.23
• LOG S: -2.75
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5