N-[2-(4-methoxyphenyl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase编号: 757131
• 分子式: C29H32N2O3
• 平均质量: 456.57598
• 单一同位素质量: 456.24129289
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCCc2ccc(cc2)OC)CCC1=O
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H32N2O3/c1-34-26-13-9-22(10-14-26)17-20-30-27(32)15-18-29(19-16-28(33)31-29)21-23-7-11-25(12-8-23)24-5-3-2-4-6-24/h2-14H,15-21H2,1H3,(H,30,32)(H,31,33)
• InChIKey: RWKXBNQSAQGYDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 53.52755 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.430348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.34014
• LogD (pH = 7.4): 4.34014
• Log P: 4.34014
• 摩尔折射率: 134.4102 cm^3

Provided by Chembridge

• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 2
• Log P: 4.56
• LOG S: -4.76