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

• ChemBase编号: 329149
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)c2c(C1)c(C(=O)NCCO)ccc2)CCc1ncn(c1)C
• Canonical SMILES: OCCNC(=O)c1cccc2c1CN(C2=O)CCc1ncn(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-20-9-12(19-11-20)5-7-21-10-15-13(16(23)18-6-8-22)3-2-4-14(15)17(21)24/h2-4,9,11,22H,5-8,10H2,1H3,(H,18,23)
• InChIKey: YYSKQTYTPXLXOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.159768
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1668564
• LogD (pH = 7.4): -0.48277566
• Log P: -0.44515634
• 摩尔折射率: 90.3931 cm^3
• 极化性: 33.302067 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.53
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6