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

• ChemBase编号: 697874
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1nc2c([nH]1)ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(C(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H17ClN4O2/c1-9(2)14-7-13(20-23-14)16(22)21(3)8-15-18-11-5-4-10(17)6-12(11)19-15/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: NHCVAOLQNAYWBR-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-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-1H-1,3-benzodiazol-2-yl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(5-chloro-1H-benzimidazol-2-yl)methyl]-5-isopropyl-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.36785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7167013
• LogD (pH = 7.4): 2.79548
• Log P: 2.796633
• 摩尔折射率: 87.8 cm^3
• 极化性: 34.079826 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: 2.7
• LOG S: -3.93
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4