(2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase编号: 328874
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: N1(C(=O)c2ccc(C(=O)C)cc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H25N3O3S/c1-17-24(15-28-25(31)10-9-22-4-3-13-33-22)23-11-12-29(16-21(23)14-27-17)26(32)20-7-5-19(6-8-20)18(2)30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)/b10-9+
• InChIKey: BDHXNSGVUVPUKT-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• 别名: (2E)-N-{[7-(4-acetylbenzoyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-(2-thienyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.9169855
• 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: 48.799637 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: 2.82
• LOG S: -6.55
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6