2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 778666
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(C(C(=O)NCCN2C(=O)CCC2)N(C)C)cc(ccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCCN1CCCC1=O)C
• InChI: InChI=1S/C17H25N3O2/c1-13-6-4-7-14(12-13)16(19(2)3)17(22)18-9-11-20-10-5-8-15(20)21/h4,6-7,12,16H,5,8-11H2,1-3H3,(H,18,22)
• InChIKey: QTZPIRANZHNSPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.565572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.84932756
• LogD (pH = 7.4): 0.72568655
• Log P: 1.0072788
• 摩尔折射率: 87.3763 cm^3
• 极化性: 33.717297 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.4
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6