N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 366469
• 分子式: C25H27N3O3S
• 平均质量: 449.56518
• 单一同位素质量: 449.17731274
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(c(CNC(=O)c3sc(cc3)C)c(nc2)C)CC1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccc(s1)C)C)c1ccccc1
• InChI: InChI=1S/C25H27N3O3S/c1-16-9-10-22(32-16)24(29)27-14-21-17(2)26-13-19-15-28(12-11-20(19)21)25(30)23(31-3)18-7-5-4-6-8-18/h4-10,13,23H,11-12,14-15H2,1-3H3,(H,27,29)
• InChIKey: WRFWMTABNJQNKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[7-(2-methoxy-2-phenylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-({7-[methoxy(phenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0441475
• LogD (pH = 7.4): 3.2122893
• Log P: 3.2149627
• 摩尔折射率: 125.9613 cm^3
• 极化性: 47.700874 Å^3
• 极化表面积: 71.53 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: 4.13
• LOG S: -5.48
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5