N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide

• ChemBase编号: 862734
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1ccccc1)CC1CCCCC1
• Canonical SMILES: O=C(Cc1ccccc1)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C19H26N2O2/c22-18(11-15-7-3-1-4-8-15)20-17-12-19(23)21(14-17)13-16-9-5-2-6-10-16/h1,3-4,7-8,16-17H,2,5-6,9-14H2,(H,20,22)
• InChIKey: YTCNPWNYOBAZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-phenylacetamide

理论计算性质

JChem

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.717846
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3856585
• LogD (pH = 7.4): 2.3856585
• Log P: 2.3856585
• 摩尔折射率: 89.9303 cm^3
• 极化性: 35.22481 Å^3

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 3.91
• LOG S: -3.4