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

• ChemBase编号: 718113
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCC(=O)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-14-18(17-9-10-21-11-16(17)12-22-14)13-23-20(25)8-7-19(24)15-5-3-2-4-6-15/h2-6,12,21H,7-11,13H2,1H3,(H,23,25)
• InChIKey: ARFGOBQOLDUIAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8255625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0199528
• LogD (pH = 7.4): -0.48771545
• Log P: 1.0088978
• 摩尔折射率: 97.6778 cm^3
• 极化性: 37.49215 Å^3
• 极化表面积: 71.09 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: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -0.86
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6