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

• ChemBase编号: 621816
• 分子式: C28H27N3O4
• 平均质量: 469.53168
• 单一同位素质量: 469.20015636
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)C(c4ccccc4)OC)c(nc3)C)CC2)oc2c(c1)cccc2
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C28H27N3O4/c1-18-23(16-30-27(32)26(34-2)19-8-4-3-5-9-19)22-12-13-31(17-21(22)15-29-18)28(33)25-14-20-10-6-7-11-24(20)35-25/h3-11,14-15,26H,12-13,16-17H2,1-2H3,(H,30,32)
• InChIKey: GVRBRVIPNZIYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-2-methoxy-2-phenylacetamide
• IUPAC传统名: N-{[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-2-methoxy-2-phenylacetamide
• 别名: N-{[7-(1-benzofuran-2-ylcarbonyl)-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: 13.459212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5645366
• LogD (pH = 7.4): 2.7326715
• Log P: 2.7353451
• 摩尔折射率: 132.7337 cm^3
• 极化性: 51.647877 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -5.64
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5