N-[(2-methoxyphenyl)methyl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

• ChemBase编号: 839009
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(c2c(C)cccc2)CCC1)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1CCCC1c1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-16-8-3-5-10-18(16)19-11-7-13-23(19)15-21(24)22-14-17-9-4-6-12-20(17)25-2/h3-6,8-10,12,19H,7,11,13-15H2,1-2H3,(H,22,24)
• InChIKey: YBNHTKLNNCMMIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide
• 别名: N-(2-methoxybenzyl)-2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.454599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8457875
• LogD (pH = 7.4): 2.6142125
• Log P: 3.3551471
• 摩尔折射率: 100.7324 cm^3
• 极化性: 39.10899 Å^3
• 极化表面积: 41.57 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: 3.9
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6