N-[(3-methylphenyl)methyl]-2-oxo-N-(propan-2-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 760732
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(C(=O)N1CCCC1)N(Cc1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C(=O)N1CCCC1)C(C)C
• InChI: InChI=1S/C17H24N2O2/c1-13(2)19(12-15-8-6-7-14(3)11-15)17(21)16(20)18-9-4-5-10-18/h6-8,11,13H,4-5,9-10,12H2,1-3H3
• InChIKey: AIJJMCCKPKFIOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methylphenyl)methyl]-2-oxo-N-(propan-2-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(3-methylphenyl)methyl]-2-oxo-2-(pyrrolidin-1-yl)acetamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2-oxo-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4341424
• LogD (pH = 7.4): 2.4341424
• Log P: 2.4341424
• 摩尔折射率: 84.032 cm^3
• 极化性: 32.191677 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.2
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4