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

• ChemBase编号: 720890
• 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)CCOc4ccccc4)CC3)cnc2C)c(occ1)C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccoc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-17-23(15-27-25(30)21-9-12-31-18(21)2)22-8-11-28(16-19(22)14-26-17)24(29)10-13-32-20-6-4-3-5-7-20/h3-7,9,12,14H,8,10-11,13,15-16H2,1-2H3,(H,27,30)
• InChIKey: MEXWDFOVQLLHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.534118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8168163
• LogD (pH = 7.4): 1.9849625
• Log P: 1.9876359
• 摩尔折射率: 121.5284 cm^3
• 极化性: 45.900932 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.33
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7