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

• ChemBase编号: 455646
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: c1(c2c(C(=O)N(Cc3nc(sc3)c3ccccc3)C)cccc2)n(ccn1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1nccn1C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4OS/c1-25-13-12-23-20(25)18-10-6-7-11-19(18)22(27)26(2)14-17-15-28-21(24-17)16-8-4-3-5-9-16/h3-13,15H,14H2,1-2H3
• InChIKey: MSAOEDWYOGLPQC-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-phenyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC传统名: N-methyl-2-(1-methylimidazol-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
• 别名: N-methyl-2-(1-methyl-1H-imidazol-2-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3984644
• LogD (pH = 7.4): 3.876712
• Log P: 3.8907225
• 摩尔折射率: 132.2833 cm^3
• 极化性: 43.33539 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: 1.96
• LOG S: -3.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5