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

• ChemBase编号: 831546
• 分子式: C27H28N4O4
• 平均质量: 472.53562
• 单一同位素质量: 472.2110554
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)Cc2c(c(CNC(=O)c3oc(cc3)COC)c(nc2)C)CC1
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N4O4/c1-17-23(14-30-27(33)25-8-7-20(35-25)16-34-2)21-9-10-31(15-19(21)13-28-17)26(32)11-18-12-29-24-6-4-3-5-22(18)24/h3-8,12-13,29H,9-11,14-16H2,1-2H3,(H,30,33)
• InChIKey: SMHPPTPOQMGFOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[2-(1H-indol-3-yl)acetyl]-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-(1H-indol-3-yl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-5-(methoxymethyl)furan-2-carboxamide
• 别名: N-{[7-(1H-indol-3-ylacetyl)-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: 13.783011
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5122217
• LogD (pH = 7.4): 1.6803656
• Log P: 1.683039
• 摩尔折射率: 132.8477 cm^3
• 极化性: 51.174576 Å^3
• 极化表面积: 100.46 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: 2
• Log P: 2.96
• LOG S: -6.17
• 极化表面积: 100.46 Å^2
• 可自由旋转的化学键: 6