N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 828636
• 分子式: C23H28N4O2S
• 平均质量: 424.55902
• 单一同位素质量: 424.19329716
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C23H28N4O2S/c1-15-4-6-18(7-5-15)12-23(11-9-21(29)26-23)10-8-20(28)24-13-19-14-27-16(2)17(3)30-22(27)25-19/h4-7,14H,8-13H2,1-3H3,(H,24,28)(H,26,29)
• InChIKey: VACQWIGFMKOMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.120735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7767277
• LogD (pH = 7.4): 2.821641
• Log P: 2.822245
• 摩尔折射率: 130.2352 cm^3
• 极化性: 45.11894 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.4
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 7