5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 456398
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(C(=O)N(C(c2scnc2)C)C)noc(c1)Cn1cnc2c1cccc2
• Canonical SMILES: CN(C(=O)c1noc(c1)Cn1cnc2c1cccc2)C(c1cncs1)C
• InChI: InChI=1S/C18H17N5O2S/c1-12(17-8-19-11-26-17)22(2)18(24)15-7-13(25-21-15)9-23-10-20-14-5-3-4-6-16(14)23/h3-8,10-12H,9H2,1-2H3
• InChIKey: WDLCLQLCEHZNRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.825694
• LogD (pH = 7.4): 2.1026926
• Log P: 2.1083229
• 摩尔折射率: 98.321 cm^3
• 极化性: 37.736828 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.9
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5