N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide

• ChemBase编号: 451626
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N(Cc1cc(F)ccc1)Cc1ccc(cc1)OC)CC1CNCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC1CNCC1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H25FN2O2/c1-26-20-7-5-16(6-8-20)14-24(15-18-3-2-4-19(22)11-18)21(25)12-17-9-10-23-13-17/h2-8,11,17,23H,9-10,12-15H2,1H3
• InChIKey: BRSMWKFJMGNOHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-3-yl)acetamide
• 别名: N-(3-fluorobenzyl)-N-(4-methoxybenzyl)-2-pyrrolidin-3-ylacetamide

理论计算性质

JChem

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.46410125
• LogD (pH = 7.4): -0.37168398
• Log P: 2.7766051
• 摩尔折射率: 100.4928 cm^3
• 极化性: 38.821934 Å^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.16