3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide

• ChemBase编号: 337551
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCn1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H21N5O/c1-15-7-3-4-8-16(15)23-19(27)11-13-26-14-12-22-20(26)21-24-17-9-5-6-10-18(17)25(21)2/h3-10,12,14H,11,13H2,1-2H3,(H,23,27)
• InChIKey: GLVIBOOXMYBNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide
• IUPAC传统名: 3-[2-(1-methyl-1,3-benzodiazol-2-yl)imidazol-1-yl]-N-(2-methylphenyl)propanamide
• 别名: 3-[2-(1-methyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]-N-(2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.285496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5852203
• LogD (pH = 7.4): 3.6524787
• Log P: 3.6534207
• 摩尔折射率: 126.8862 cm^3
• 极化性: 40.911034 Å^3
• 极化表面积: 64.74 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: 3.98
• LOG S: -5.22
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5