N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 784250
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2nc[nH]c2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc[nH]2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-23(19(24)14-7-8-16-18(9-14)21-12-20-16)11-15-10-17(22-25-15)13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,20,21)
• InChIKey: LEHGDWAOSFOBIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.747423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5050151
• LogD (pH = 7.4): 2.5982041
• Log P: 2.5995917
• 摩尔折射率: 94.5366 cm^3
• 极化性: 37.70448 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4