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

• ChemBase编号: 838310
• 分子式: C22H24ClFN2O3
• 平均质量: 418.8889632
• 单一同位素质量: 418.14594854
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCc2cc(Cl)ccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCc2cccc(c2)Cl)CCC(=O)N1
• InChI: InChI=1S/C22H24ClFN2O3/c1-29-19-12-15(5-6-18(19)24)13-22(10-8-21(28)26-22)9-7-20(27)25-14-16-3-2-4-17(23)11-16/h2-6,11-12H,7-10,13-14H2,1H3,(H,25,27)(H,26,28)
• InChIKey: QXRPYGDPXWZHGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -3.74
• 极化表面积: 67.43 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.129465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1509998
• LogD (pH = 7.4): 3.1509993
• Log P: 3.151
• 摩尔折射率: 109.5402 cm^3
• 极化性: 42.266346 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8