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

• ChemBase编号: 476150
• 分子式: C30H34N2O3
• 平均质量: 470.60256
• 单一同位素质量: 470.25694296
• SMILES: N1C(Cc2cc(OC)ccc2)(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1cccc(c1)CC1(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C30H34N2O3/c1-35-26-14-8-9-23(21-26)22-30(19-16-29(34)32-30)18-15-28(33)31-20-17-27(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-14,21,27H,15-20,22H2,1H3,(H,31,33)(H,32,34)
• InChIKey: HPPVQODNSNIABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.558306
• LogD (pH = 7.4): 4.558306
• Log P: 4.558306
• 摩尔折射率: 138.5186 cm^3
• 极化性: 53.992657 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.48
• LOG S: -4.95
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10