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

• ChemBase编号: 367783
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: N1(C(=O)CC2CCCC2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H31N3O4/c1-16-21(13-26-24(29)22-8-7-19(31-22)15-30-2)20-9-10-27(14-18(20)12-25-16)23(28)11-17-5-3-4-6-17/h7-8,12,17H,3-6,9-11,13-15H2,1-2H3,(H,26,29)
• InChIKey: LJBVCMSBOODGKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2-cyclopentylacetyl)-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-cyclopentylacetyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(cyclopentylacetyl)-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): 1.4366543
• LogD (pH = 7.4): 1.6047987
• Log P: 1.6074722
• 摩尔折射率: 118.2156 cm^3
• 极化性: 44.887016 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: 1.32
• LOG S: -5.5
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6