N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 430188
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCn1c(ncc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCn1ccnc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-21-7-9-23(14)8-6-19(25)22-17-12-20(26)24(13-17)18-10-15-4-2-3-5-16(15)11-18/h2-5,7,9,17-18H,6,8,10-13H2,1H3,(H,22,25)
• InChIKey: XDOWGFOTSDAMGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32278645
• LogD (pH = 7.4): 0.445969
• Log P: 0.6896837
• 摩尔折射率: 98.3013 cm^3
• 极化性: 37.877224 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.88
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5