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

• ChemBase编号: 366085
• 分子式: C26H26N4O4
• 平均质量: 458.50904
• 单一同位素质量: 458.19540533
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H26N4O4/c1-16-22(13-29-25(31)24-6-5-20(34-24)15-33-2)21-8-10-30(14-19(21)12-28-16)26(32)18-4-3-17-7-9-27-23(17)11-18/h3-7,9,11-12,27H,8,10,13-15H2,1-2H3,(H,29,31)
• InChIKey: BJUFMJPCFUJKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(1H-indole-6-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-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(1H-indol-6-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: 13.76246
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5320803
• LogD (pH = 7.4): 1.7002006
• Log P: 1.7028736
• 摩尔折射率: 128.7963 cm^3
• 极化性: 49.123985 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: 1.96
• LOG S: -6.22
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 5