N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 490592
• 分子式: C30H34N2O4S
• 平均质量: 518.66696
• 单一同位素质量: 518.22392858
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1OCc1cccs1)CN(C(=O)CN1CC(CC1=O)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C30H34N2O4S/c1-35-27-14-13-22(16-28(27)36-21-26-12-7-15-37-26)18-32(25-10-5-6-11-25)30(34)20-31-19-24(17-29(31)33)23-8-3-2-4-9-23/h2-4,7-9,12-16,24-25H,5-6,10-11,17-21H2,1H3
• InChIKey: JPTHYVSGIWFMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.397121
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.662423
• LogD (pH = 7.4): 4.662423
• Log P: 4.662423
• 摩尔折射率: 144.8761 cm^3
• 极化性: 56.2579 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.32
• LOG S: -5.96
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9