3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

• ChemBase编号: 747561
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: n1c(csc1CCNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CC1(CCC(=O)NCCc2scc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H29N3O3S/c1-32-21-9-7-19(8-10-21)17-26(15-12-24(31)29-26)14-11-23(30)27-16-13-25-28-22(18-33-25)20-5-3-2-4-6-20/h2-10,18H,11-17H2,1H3,(H,27,30)(H,29,31)
• InChIKey: BQZIHJUYYWBOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.925296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4062648
• LogD (pH = 7.4): 3.4063005
• Log P: 3.406301
• 摩尔折射率: 128.518 cm^3
• 极化性: 51.262962 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.47
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 9