2-methyl-N-({3-methyl-7-[2-(4-methylphenoxy)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)furan-3-carboxamide

• ChemBase编号: 396817
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(C(=O)NCc2c3c(CN(C(=O)COc4ccc(cc4)C)CC3)cnc2C)c(occ1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C25H27N3O4/c1-16-4-6-20(7-5-16)32-15-24(29)28-10-8-22-19(14-28)12-26-17(2)23(22)13-27-25(30)21-9-11-31-18(21)3/h4-7,9,11-12H,8,10,13-15H2,1-3H3,(H,27,30)
• InChIKey: DCCWHKDXEYNFHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4267845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0932279
• LogD (pH = 7.4): 2.2613711
• Log P: 2.2640445
• 摩尔折射率: 121.8702 cm^3
• 极化性: 45.824043 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: 2.29
• LOG S: -5.29
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6