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

• ChemBase编号: 711655
• 分子式: C28H26N4O4
• 平均质量: 482.53044
• 单一同位素质量: 482.19540533
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)Cc2c(c(CNC(=O)c3[nH]c4c(c3)cccc4)c(nc2)C)CC1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1cc3c([nH]1)cccc3)CCN(C2)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C28H26N4O4/c1-17-22(15-30-27(33)24-12-18-4-2-3-5-23(18)31-24)21-8-9-32(16-20(21)14-29-17)28(34)19-6-7-25-26(13-19)36-11-10-35-25/h2-7,12-14,31H,8-11,15-16H2,1H3,(H,30,33)
• InChIKey: WDKLPLMQZLMPNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[7-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-{[7-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.363472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1091888
• LogD (pH = 7.4): 2.2773058
• Log P: 2.2799828
• 摩尔折射率: 135.7957 cm^3
• 极化性: 52.18986 Å^3
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.46
• LOG S: -6.8
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 4