N-[(3-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 695134
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C(=O)(C(=O)N(Cc1cc(OC)ccc1)CC=C)N1CCCC1
• Canonical SMILES: C=CCN(C(=O)C(=O)N1CCCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H22N2O3/c1-3-9-19(13-14-7-6-8-15(12-14)22-2)17(21)16(20)18-10-4-5-11-18/h3,6-8,12H,1,4-5,9-11,13H2,2H3
• InChIKey: DDNBWENAAQCEKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-oxo-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7209166
• LogD (pH = 7.4): 1.7209166
• Log P: 1.7209166
• 摩尔折射率: 85.4493 cm^3
• 极化性: 32.707687 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.74
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6