4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide

• ChemBase编号: 758179
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H25N3O3/c1-14-19(18-9-10-22-11-16(18)12-23-14)13-24-21(26)8-7-20(25)15-3-5-17(27-2)6-4-15/h3-6,12,22H,7-11,13H2,1-2H3,(H,24,26)
• InChIKey: UGVRTKIPWYBJGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-methoxyphenyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.791005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.177624
• LogD (pH = 7.4): -0.6453867
• Log P: 0.85122645
• 摩尔折射率: 104.141 cm^3
• 极化性: 40.01004 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.13
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7