2-methoxy-N-({3-methyl-7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide

• ChemBase编号: 839027
• 分子式: C27H32N4O4
• 平均质量: 476.56738
• 单一同位素质量: 476.24235552
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)C(c4ccccc4)OC)c(nc3)C)CC2)noc(c1)CC(C)C
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C27H32N4O4/c1-17(2)12-21-13-24(30-35-21)27(33)31-11-10-22-20(16-31)14-28-18(3)23(22)15-29-26(32)25(34-4)19-8-6-5-7-9-19/h5-9,13-14,17,25H,10-12,15-16H2,1-4H3,(H,29,32)
• InChIKey: GPJPIXIVMMRWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({3-methyl-7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-({3-methyl-7-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-phenylacetamide
• 别名: N-({7-[(5-isobutyl-3-isoxazolyl)carbonyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.135211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6894786
• LogD (pH = 7.4): 2.8576138
• Log P: 2.8602877
• 摩尔折射率: 133.9084 cm^3
• 极化性: 50.560337 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.54
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6