N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 853401
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N(C(=O)CCN1C(=O)CCC1)(Cc1c(OC)cccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CCN1CCCC1=O)Cc1cccc(c1)F
• InChI: InChI=1S/C22H25FN2O3/c1-28-20-9-3-2-7-18(20)16-25(15-17-6-4-8-19(23)14-17)22(27)11-13-24-12-5-10-21(24)26/h2-4,6-9,14H,5,10-13,15-16H2,1H3
• InChIKey: HGHBZMCTZWRGQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(3-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(3-fluorobenzyl)-N-(2-methoxybenzyl)-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4334493
• LogD (pH = 7.4): 2.4334493
• Log P: 2.4334493
• 摩尔折射率: 105.459 cm^3
• 极化性: 40.364075 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8