N-[2-(3-fluorophenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 460592
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NCCc2cc(F)ccc2)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCCc2cccc(c2)F)CCC(=O)N1
• InChI: InChI=1S/C23H27FN2O3/c1-29-20-7-5-18(6-8-20)16-23(13-10-22(28)26-23)12-9-21(27)25-14-11-17-3-2-4-19(24)15-17/h2-8,15H,9-14,16H2,1H3,(H,25,27)(H,26,28)
• InChIKey: QWHPARSDZKQCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.036711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8356164
• LogD (pH = 7.4): 2.8356164
• Log P: 2.8356166
• 摩尔折射率: 109.4904 cm^3
• 极化性: 42.205063 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.34
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8