N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 646732
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1n(ccn1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N4OS/c1-14(2)19-22-15(3)18(26-19)20(25)23(4)13-17-21-10-11-24(17)12-16-8-6-5-7-9-16/h5-11,14H,12-13H2,1-4H3
• InChIKey: MSQOPZGDCMJJPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.675926
• LogD (pH = 7.4): 3.172557
• Log P: 3.1877463
• 摩尔折射率: 104.5596 cm^3
• 极化性: 39.60176 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6