N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 661602
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: c1(cc(no1)C(c1ccccc1)C)C(=O)NCc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)CNC(=O)c1onc(c1)C(c1ccccc1)C
• InChI: InChI=1S/C20H17ClN4O2/c1-12(13-5-3-2-4-6-13)16-10-18(27-25-16)20(26)22-11-19-23-15-8-7-14(21)9-17(15)24-19/h2-10,12H,11H2,1H3,(H,22,26)(H,23,24)
• InChIKey: IMTZZQZMGOKZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]-3-(1-phenylethyl)-1,2-oxazole-5-carboxamide
• 别名: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-3-(1-phenylethyl)-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 10.918418
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4159424
• LogD (pH = 7.4): 3.5269942
• Log P: 3.5287473
• 摩尔折射率: 102.8954 cm^3
• 极化性: 39.96683 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 4.29
• LOG S: -6.25
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5