N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 465477
• 分子式: C28H26N4O5
• 平均质量: 498.52984
• 单一同位素质量: 498.19031995
• SMILES: C1(=O)NC(CC(=O)N2Cc3c(c(CNC(=O)c4cc5c(OCO5)cc4)c(nc3)C)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNC(=O)c1ccc2c(c1)OCO2)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C28H26N4O5/c1-16-22(13-30-27(34)17-6-7-24-25(10-17)37-15-36-24)19-8-9-32(14-18(19)12-29-16)26(33)11-23-20-4-2-3-5-21(20)28(35)31-23/h2-7,10,12,23H,8-9,11,13-15H2,1H3,(H,30,34)(H,31,35)
• InChIKey: DUBXINBEXRYTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methyl-7-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({3-methyl-7-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({3-methyl-7-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.060071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1432248
• LogD (pH = 7.4): 1.311371
• Log P: 1.3140445
• 摩尔折射率: 135.3689 cm^3
• 极化性: 51.178143 Å^3
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.62
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 5