N-(butan-2-yl)-1,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 783935
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N(Cc2cscc2)C(CC)C)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: CCC(N(C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)Cc1cscc1)C
• InChI: InChI=1S/C21H24N2O2S/c1-5-15(3)23(11-16-8-9-26-13-16)21(25)18-12-22(4)19-7-6-14(2)10-17(19)20(18)24/h6-10,12-13,15H,5,11H2,1-4H3
• InChIKey: WFXAPUSUNMSAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-1,6-dimethyl-4-oxo-N-(thiophen-3-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 1,6-dimethyl-4-oxo-N-(sec-butyl)-N-(thiophen-3-ylmethyl)quinoline-3-carboxamide
• 别名: N-(sec-butyl)-1,6-dimethyl-4-oxo-N-(3-thienylmethyl)-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): 4.327745
• LogD (pH = 7.4): 4.3277564
• Log P: 4.327757
• 摩尔折射率: 107.3944 cm^3
• 极化性: 40.171574 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5