4-(1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide

• ChemBase编号: 563957
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCn1cncc1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1cccc2c1cccc2)CCCn1cncc1
• InChI: InChI=1S/C22H24N4O2/c27-21(9-4-11-25-12-10-23-16-25)24-19-13-22(28)26(15-19)14-18-7-3-6-17-5-1-2-8-20(17)18/h1-3,5-8,10,12,16,19H,4,9,11,13-15H2,(H,24,27)
• InChIKey: IDGAXXSMJMIMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]butanamide
• 别名: 4-(1H-imidazol-1-yl)-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.593665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92357576
• LogD (pH = 7.4): 1.3877418
• Log P: 1.4564401
• 摩尔折射率: 107.331 cm^3
• 极化性: 42.502296 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: 1.21
• LOG S: -2.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7