3-(2-methyl-1H-imidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide

• ChemBase编号: 831850
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(ncc1)C)CCc1ccccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CCc1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C19H24N4O2/c1-15-20-9-12-22(15)11-8-18(24)21-17-13-19(25)23(14-17)10-7-16-5-3-2-4-6-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3,(H,21,24)
• InChIKey: GDTRCSVYISIAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]propanamide
• 别名: 3-(2-methyl-1H-imidazol-1-yl)-N-[5-oxo-1-(2-phenylethyl)-3-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.527015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.422442
• LogD (pH = 7.4): 0.3463134
• Log P: 0.5900281
• 摩尔折射率: 95.3215 cm^3
• 极化性: 36.765823 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: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7