2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(pentan-3-yl)-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase编号: 727833
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NC(CC)CC)ccc2)CCc1ncn(c1)C
• Canonical SMILES: CCC(NC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C)CC
• InChI: InChI=1S/C20H26N4O2/c1-4-14(5-2)22-19(25)16-7-6-8-17-18(16)12-24(20(17)26)10-9-15-11-23(3)13-21-15/h6-8,11,13-14H,4-5,9-10,12H2,1-3H3,(H,22,25)
• InChIKey: JLYNTILZSGMBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxo-N-(pentan-3-yl)-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC传统名: 2-[2-(1-methylimidazol-4-yl)ethyl]-1-oxo-N-(pentan-3-yl)-3H-isoindole-4-carboxamide
• 别名: N-(1-ethylpropyl)-2-[2-(1-methyl-1H-imidazol-4-yl)ethyl]-1-oxoisoindoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.281825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3416733
• LogD (pH = 7.4): 2.0257542
• Log P: 2.0633736
• 摩尔折射率: 102.3162 cm^3
• 极化性: 38.16422 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7