N-cyclopropyl-1,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 694783
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C2CC2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N(C1CC1)Cc1sccc1C
• InChI: InChI=1S/C21H22N2O2S/c1-13-4-7-18-16(10-13)20(24)17(11-22(18)3)21(25)23(15-5-6-15)12-19-14(2)8-9-26-19/h4,7-11,15H,5-6,12H2,1-3H3
• InChIKey: QUKDZYAZWXUXDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.143265
• LogD (pH = 7.4): 4.1432767
• Log P: 4.1432767
• 摩尔折射率: 105.7395 cm^3
• 极化性: 39.364285 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.68
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4