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

• ChemBase编号: 352710
• 分子式: C25H25N3O3S
• 平均质量: 447.5493
• 单一同位素质量: 447.16166268
• SMILES: N1(C(=O)COc2ccccc2)Cc2c(c(CNC(=O)/C=C/c3sccc3)c(nc2)C)CC1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1c(C)ncc2c1CCN(C2)C(=O)COc1ccccc1
• InChI: InChI=1S/C25H25N3O3S/c1-18-23(15-27-24(29)10-9-21-8-5-13-32-21)22-11-12-28(16-19(22)14-26-18)25(30)17-31-20-6-3-2-4-7-20/h2-10,13-14H,11-12,15-17H2,1H3,(H,27,29)/b10-9+
• InChIKey: CHAMMROHGYETIF-MDZDMXLPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6581376
• LogD (pH = 7.4): 2.8262818
• Log P: 2.8289552
• 摩尔折射率: 125.8015 cm^3
• 极化性: 47.79978 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.8
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7