N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 324345
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC(C1)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C)CC
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)c1ccc(cc1)CCC(O)(C)C)C
• InChI: InChI=1S/C20H30N2O3/c1-5-22-14-16(12-18(22)23)13-21(4)19(24)17-8-6-15(7-9-17)10-11-20(2,3)25/h6-9,16,25H,5,10-14H2,1-4H3
• InChIKey: IJIBKVGJILDINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[(1-ethyl-5-oxo-3-pyrrolidinyl)methyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4235725
• LogD (pH = 7.4): 1.4235728
• Log P: 1.4235728
• 摩尔折射率: 100.1021 cm^3
• 极化性: 38.123035 Å^3
• 极化表面积: 60.85 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: 0.73
• LOG S: -2.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7