methyl 4-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propanamido]benzoate

• ChemBase编号: 794809
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c2c(CN(CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cnc1C)C#N
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C21H22N4O3/c1-14-19(11-22)18-7-9-25(13-16(18)12-23-14)10-8-20(26)24-17-5-3-15(4-6-17)21(27)28-2/h3-6,12H,7-10,13H2,1-2H3,(H,24,26)
• InChIKey: DJCGAVPYOBXZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)propanamido]benzoate
• IUPAC传统名: methyl 4-[3-(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)propanamido]benzoate
• 别名: methyl 4-{[3-(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)propanoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.377194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6759783
• LogD (pH = 7.4): 1.0956912
• Log P: 1.8770999
• 摩尔折射率: 107.1531 cm^3
• 极化性: 40.01171 Å^3
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.42
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 6