N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 730474
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(C(=O)c1nc([nH]c1C)c1ccccc1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H17N5O2/c1-12-17(21-18(20-12)14-6-4-3-5-7-14)19(25)24(2)11-13-8-9-15-16(10-13)23-26-22-15/h3-10H,11H2,1-2H3,(H,20,21)
• InChIKey: AQNFJXFIRMYQNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N,5-dimethyl-2-phenyl-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.570777
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.831256
• LogD (pH = 7.4): 2.8371103
• Log P: 2.837446
• 摩尔折射率: 108.4533 cm^3
• 极化性: 37.926918 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.07
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4