(2E)-N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide

• ChemBase编号: 360730
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)Cc2c(c(CNC(=O)/C=C/c3ccccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-22(15-28-25(31)11-8-19-6-4-3-5-7-19)21-12-13-29(16-20(21)14-27-17)26(32)24-10-9-23(33-24)18(2)30/h3-11,14H,12-13,15-16H2,1-2H3,(H,28,31)/b11-8+
• InChIKey: OSJZNFOSIONGSE-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(5-acetylthiophene-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-({7-[(5-acetyl-2-thienyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-3-phenylacrylamide

理论计算性质

JChem

• Acid pKa: 14.45703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6855178
• LogD (pH = 7.4): 2.85364
• Log P: 2.856313
• 摩尔折射率: 130.6968 cm^3
• 极化性: 48.83283 Å^3
• 极化表面积: 79.37 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: 1
• Log P: 2.89
• LOG S: -6.65
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6