3-(3-cyano-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridin-6-yl)-N-cyclohexylpropanamide

• ChemBase编号: 426319
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCC(=O)NC1CCCCC1
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)CCC(=O)NC1CCCCC1
• InChI: InChI=1S/C19H22N4O3/c1-26-18-13(12-20)11-15-16(22-18)7-9-23(19(15)25)10-8-17(24)21-14-5-3-2-4-6-14/h7,9,11,14H,2-6,8,10H2,1H3,(H,21,24)
• InChIKey: UXKHKXNVLHZXQY-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)-N-cyclohexylpropanamide
• IUPAC传统名: 3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6-yl)-N-cyclohexylpropanamide
• 别名: 3-(3-cyano-2-methoxy-5-oxo-1,6-naphthyridin-6(5H)-yl)-N-cyclohexylpropanamide

理论计算性质

JChem

• Acid pKa: 14.016764
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7877768
• LogD (pH = 7.4): 1.7877768
• Log P: 1.787777
• 摩尔折射率: 96.7439 cm^3
• 极化性: 36.497322 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: 2.87
• LOG S: -4.5
• 极化表面积: 97.01 Å^2
• 可自由旋转的化学键: 5