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

• ChemBase编号: 734967
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: N1(C(=O)CCOc2ccccc2)Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-20-25(18-30-28(33)27(34-2)21-9-5-3-6-10-21)24-13-15-31(19-22(24)17-29-20)26(32)14-16-35-23-11-7-4-8-12-23/h3-12,17,27H,13-16,18-19H2,1-2H3,(H,30,33)
• InChIKey: NUZRXFPNZLNXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[3-methyl-7-(3-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{[3-methyl-7-(3-phenoxypropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-phenylacetamide
• 别名: 2-methoxy-N-{[3-methyl-7-(3-phenoxypropanoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.631387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.385127
• LogD (pH = 7.4): 2.5532885
• Log P: 2.5559623
• 摩尔折射率: 134.0061 cm^3
• 极化性: 51.84034 Å^3
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.81
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 8