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

• ChemBase编号: 359598
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C26H29N3O4/c1-16-5-7-21(17(2)11-16)26(31)29-10-9-22-19(14-29)12-27-18(3)23(22)13-28-25(30)24-8-6-20(33-24)15-32-4/h5-8,11-12H,9-10,13-15H2,1-4H3,(H,28,30)
• InChIKey: JCVACCHQWPGPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,4-dimethylbenzoyl)-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-dimethylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(2,4-dimethylbenzoyl)-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): 2.460161
• LogD (pH = 7.4): 2.6282814
• Log P: 2.6309543
• 摩尔折射率: 127.7922 cm^3
• 极化性: 47.460304 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: 2.67
• LOG S: -6.46
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5