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

• ChemBase编号: 333643
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: n1c(scc1C)C(NC(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC(c2scc(n2)C)C)CCC(=O)N1
• InChI: InChI=1S/C22H29N3O4S/c1-14-13-30-21(23-14)15(2)24-19(26)7-9-22(10-8-20(27)25-22)12-16-5-6-17(28-3)18(11-16)29-4/h5-6,11,13,15H,7-10,12H2,1-4H3,(H,24,26)(H,25,27)
• InChIKey: CRMJBPOYZJCCBV-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-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.789825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6785479
• LogD (pH = 7.4): 1.6786726
• Log P: 1.6786758
• 摩尔折射率: 114.603 cm^3
• 极化性: 44.636967 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 7