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

• ChemBase编号: 349996
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)Cc1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)Cc1cccc(c1)C(=O)N(C)C
• InChI: InChI=1S/C20H18N4O3/c1-23(2)19(25)14-6-4-5-13(9-14)12-24-8-7-17-16(20(24)26)10-15(11-21)18(22-17)27-3/h4-10H,12H2,1-3H3
• InChIKey: VEUHICFJJLURLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8792423
• LogD (pH = 7.4): 1.8792424
• Log P: 1.8792424
• 摩尔折射率: 101.7112 cm^3
• 极化性: 37.375824 Å^3
• 极化表面积: 86.53 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.63
• 极化表面积: 88.22 Å^2
• 可自由旋转的化学键: 4