2-(1H-imidazol-1-yl)-N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acetamide

• ChemBase编号: 733575
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: N1(C(=O)/C=C/c2ccccc2)Cc2c(c(CNC(=O)Cn3cncc3)c(nc2)C)CC1
• Canonical SMILES: O=C(Cn1cncc1)NCc1c(C)ncc2c1CCN(C2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-18-22(14-27-23(30)16-28-12-10-25-17-28)21-9-11-29(15-20(21)13-26-18)24(31)8-7-19-5-3-2-4-6-19/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,27,30)/b8-7+
• InChIKey: FKCLYNPYDGWEJH-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-({3-methyl-7-[(2E)-3-phenylprop-2-enoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-({3-methyl-7-[(2E)-3-phenyl-2-propenoyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.782815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48431957
• LogD (pH = 7.4): 1.1168938
• Log P: 1.178951
• 摩尔折射率: 120.2999 cm^3
• 极化性: 45.278957 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -5.14
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6