N-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]butanamide

• ChemBase编号: 436158
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)c2cc(NC(=O)CCC)ccc2)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C21H22N4O2/c1-3-5-20(26)24-17-7-4-6-15(10-17)21(27)25-9-8-18-16(13-25)12-23-14(2)19(18)11-22/h4,6-7,10,12H,3,5,8-9,13H2,1-2H3,(H,24,26)
• InChIKey: NJXHGZZNXIBLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine-2-carbonyl)phenyl]butanamide
• IUPAC传统名: N-[3-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl)phenyl]butanamide
• 别名: N-{3-[(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)carbonyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 13.827119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1880908
• LogD (pH = 7.4): 2.1882071
• Log P: 2.1882086
• 摩尔折射率: 105.0991 cm^3
• 极化性: 38.80854 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.15
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4