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

• ChemBase编号: 315480
• 分子式: C26H29N3O4S
• 平均质量: 479.59116
• 单一同位素质量: 479.18787742
• SMILES: c1(c(scn1)CNC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCc2scnc2c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C26H29N3O4S/c1-32-20-9-8-18(14-21(20)33-2)15-26(13-11-24(31)29-26)12-10-23(30)27-16-22-25(28-17-34-22)19-6-4-3-5-7-19/h3-9,14,17H,10-13,15-16H2,1-2H3,(H,27,30)(H,29,31)
• InChIKey: WPCRKCAIAMXINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0708597
• LogD (pH = 7.4): 3.0708895
• Log P: 3.07089
• 摩尔折射率: 130.7389 cm^3
• 极化性: 51.94064 Å^3
• 极化表面积: 89.55 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: 5
• 质子供体: 2
• Log P: 2.41
• LOG S: -4.75
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 8