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

• ChemBase编号: 768111
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(c2c(C(=O)N(Cc3nc(sc3)C(C)C)C)cccc2)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1nccn1C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C19H22N4OS/c1-13(2)18-21-14(12-25-18)11-23(4)19(24)16-8-6-5-7-15(16)17-20-9-10-22(17)3/h5-10,12-13H,11H2,1-4H3
• InChIKey: SFFAMPXXVILVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-imidazol-2-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-methyl-2-(1-methylimidazol-2-yl)benzamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7397947
• LogD (pH = 7.4): 3.2185225
• Log P: 3.2325392
• 摩尔折射率: 110.8238 cm^3
• 极化性: 38.49477 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5