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

• ChemBase编号: 318265
• 分子式: C28H30N2O3
• 平均质量: 442.5494
• 单一同位素质量: 442.22564283
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C28H30N2O3/c1-33-24-14-8-9-21(19-24)20-28(18-16-26(32)30-28)17-15-25(31)29-27(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,19,27H,15-18,20H2,1H3,(H,29,31)(H,30,32)
• InChIKey: HJJQQABALSWFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255172
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1884933
• LogD (pH = 7.4): 4.188493
• Log P: 4.1884937
• 摩尔折射率: 128.8018 cm^3
• 极化性: 50.29938 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: 3.88
• LOG S: -4.38
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8