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

• ChemBase编号: 367684
• 分子式: C24H24ClN3O4
• 平均质量: 453.91806
• 单一同位素质量: 453.14553394
• SMILES: C(=O)(N1Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN3O4/c1-15-20(12-27-23(29)22-8-7-17(32-22)14-31-2)18-9-10-28(13-16(18)11-26-15)24(30)19-5-3-4-6-21(19)25/h3-8,11H,9-10,12-14H2,1-2H3,(H,27,29)
• InChIKey: UAHYFSVNOFZXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-chlorobenzoyl)-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-chlorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(2-chlorobenzoyl)-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: 13.785323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.037363
• LogD (pH = 7.4): 2.2054832
• Log P: 2.2081563
• 摩尔折射率: 122.5146 cm^3
• 极化性: 45.854053 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: 2.46
• LOG S: -6.08
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5