N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-propylacetamide

• ChemBase编号: 733685
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C1(=O)NC(CC(=O)N(Cc2n(ccn2)C)CCC)c2c1cccc2
• Canonical SMILES: CCCN(C(=O)CC1NC(=O)c2c1cccc2)Cc1nccn1C
• InChI: InChI=1S/C18H22N4O2/c1-3-9-22(12-16-19-8-10-21(16)2)17(23)11-15-13-6-4-5-7-14(13)18(24)20-15/h4-8,10,15H,3,9,11-12H2,1-2H3,(H,20,24)
• InChIKey: LMROKTRXZGRFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-propylacetamide
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-propylacetamide
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-propylacetamide

理论计算性质

JChem

• Acid pKa: 14.241103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44741535
• LogD (pH = 7.4): 0.97846717
• Log P: 0.9961381
• 摩尔折射率: 91.7212 cm^3
• 极化性: 34.702934 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6