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

• ChemBase编号: 705457
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1C(Cc2ccc(cc2)OC)(CCC(=O)NC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H30N2O3/c1-33-24-14-12-21(13-15-24)20-28(19-17-26(32)30-28)18-16-25(31)29-27(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-15,27H,16-20H2,1H3,(H,29,31)(H,30,32)
• InChIKey: VCWIFCKTEAUDPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 128.8018 cm^3
• 极化性: 50.29936 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
• Acid pKa: 13.286203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1884933
• LogD (pH = 7.4): 4.1884933
• Log P: 4.1884937

Provided by Chembridge

• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -4.29