N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide

• ChemBase编号: 654582
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(Cc2nc(sc2)C(C)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-12(2)17-21-15(11-26-17)10-22(4)18(24)14-6-5-13(3)16(9-14)23-8-7-20-19(23)25/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,20,25)
• InChIKey: AXQHMYDZZCWFSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}benzamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4357722
• LogD (pH = 7.4): 2.436359
• Log P: 2.4363663
• 摩尔折射率: 102.4952 cm^3
• 极化性: 38.57477 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.6
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5