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

• ChemBase编号: 630562
• 分子式: C25H23N3O3S
• 平均质量: 445.53342
• 单一同位素质量: 445.14601261
• SMILES: N1(C(=O)C(=O)c2ccccc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCN(C2)C(=O)C(=O)c1ccccc1)/C=C/c1cccs1
• InChI: InChI=1S/C25H23N3O3S/c1-17-22(15-27-23(29)10-9-20-8-5-13-32-20)21-11-12-28(16-19(21)14-26-17)25(31)24(30)18-6-3-2-4-7-18/h2-10,13-14H,11-12,15-16H2,1H3,(H,27,29)/b10-9+
• InChIKey: IAVQCPQGNYQGGO-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8550925
• LogD (pH = 7.4): 3.023212
• Log P: 3.0258849
• 摩尔折射率: 125.4514 cm^3
• 极化性: 47.172077 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: 2.63
• LOG S: -6.21
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6