N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 639984
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C1(C(=O)N(Cc2ccncc2)CCCC)c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: CCCCN(C(=O)C1CC(=O)Nc2c1cc(OC)cc2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O3/c1-3-4-11-24(14-15-7-9-22-10-8-15)21(26)18-13-20(25)23-19-6-5-16(27-2)12-17(18)19/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)
• InChIKey: CMOYYXJEZFLTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-butyl-6-methoxy-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9431976
• LogD (pH = 7.4): 2.0511816
• Log P: 2.0528014
• 摩尔折射率: 104.8339 cm^3
• 极化性: 39.785416 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7