N-{[7-(1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide

• ChemBase编号: 314597
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: c1(C(=O)N2Cc3c(c(CNC(=O)c4oc(cc4)COC)c(nc3)C)CC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4O4/c1-16-21(13-28-25(31)24-8-7-19(34-24)15-33-2)20-9-10-30(14-18(20)12-27-16)26(32)23-11-17-5-3-4-6-22(17)29-23/h3-8,11-12,29H,9-10,13-15H2,1-2H3,(H,28,31)
• InChIKey: HCTJKUGGAUUTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indole-2-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• IUPAC传统名: N-{[7-(1H-indole-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(1H-indol-2-ylcarbonyl)-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: 12.307322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.452083
• LogD (pH = 7.4): 1.6201972
• Log P: 1.6228747
• 摩尔折射率: 128.6738 cm^3
• 极化性: 49.128677 Å^3
• 极化表面积: 100.46 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: 2
• Log P: 2.07
• LOG S: -6.46
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5