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

• ChemBase编号: 687426
• 分子式: C25H26ClN3O4
• 平均质量: 467.94464
• 单一同位素质量: 467.16118401
• SMILES: N1(C(=O)Cc2ccc(Cl)cc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H26ClN3O4/c1-16-22(13-28-25(31)23-8-7-20(33-23)15-32-2)21-9-10-29(14-18(21)12-27-16)24(30)11-17-3-5-19(26)6-4-17/h3-8,12H,9-11,13-15H2,1-2H3,(H,28,31)
• InChIKey: KIJHPYXFTZBWGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0175045
• LogD (pH = 7.4): 2.1856482
• Log P: 2.1883216
• 摩尔折射率: 126.566 cm^3
• 极化性: 47.878548 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: 3.68
• LOG S: -6.16
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6