N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]-2-methylpropanamide

• ChemBase编号: 564114
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCNC(=O)C(C)C
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCNC(=O)C(C)C
• InChI: InChI=1S/C16H18N4O3/c1-10(2)14(21)18-5-7-20-6-4-13-12(16(20)22)8-11(9-17)15(19-13)23-3/h4,6,8,10H,5,7H2,1-3H3,(H,18,21)
• InChIKey: OWSUDKUJWBLNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)ethyl]-2-methylpropanamide
• IUPAC传统名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)ethyl]-2-methylpropanamide
• 别名: N-[2-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)ethyl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.888366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1221617
• LogD (pH = 7.4): 1.1221617
• Log P: 1.1221619
• 摩尔折射率: 84.8218 cm^3
• 极化性: 31.714964 Å^3
• 极化表面积: 95.32 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.2
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5