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

• ChemBase编号: 565915
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)/C=C/c4ccccc4)c(nc3)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-23(14-28-25(31)9-8-19-6-4-3-5-7-19)22-10-11-29(15-21(22)13-27-17)26(32)20-12-24(18(2)30)33-16-20/h3-9,12-13,16H,10-11,14-15H2,1-2H3,(H,28,31)/b9-8+
• InChIKey: UWSGFIKCCQEVLP-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(5-acetylthiophene-3-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-3-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-phenylprop-2-enamide
• 别名: (2E)-N-({7-[(5-acetyl-3-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: 14.517594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5530775
• LogD (pH = 7.4): 2.7212007
• Log P: 2.7238736
• 摩尔折射率: 130.9127 cm^3
• 极化性: 48.827225 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: -6.57
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6