N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 438381
• 分子式: C19H15ClN4O2
• 平均质量: 366.801
• 单一同位素质量: 366.08835342
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H15ClN4O2/c1-24(11-18-21-14-8-7-13(20)9-15(14)22-18)19(25)16-10-17(26-23-16)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: ZKXUACGWHPDUMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-N-methyl-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.66
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.09

JChem

• 摩尔折射率: 98.6684 cm^3
• 极化性: 39.56476 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
• Acid pKa: 11.36785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1968713
• LogD (pH = 7.4): 3.2756498
• Log P: 3.2768028