5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 493496
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(noc(c1)Cn1cnc2c1cccc2)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1noc(c1)Cn1cnc2c1cccc2)C
• InChI: InChI=1S/C18H17N5O2S/c1-11(16-9-26-12(2)21-16)20-18(24)15-7-13(25-22-15)8-23-10-19-14-5-3-4-6-17(14)23/h3-7,9-11H,8H2,1-2H3,(H,20,24)
• InChIKey: BGWYAYXXPKHHAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,3-benzodiazol-1-ylmethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1H-benzimidazol-1-ylmethyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.263124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8255148
• LogD (pH = 7.4): 2.1032877
• Log P: 2.1089332
• 摩尔折射率: 97.6338 cm^3
• 极化性: 37.65515 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 1.97
• LOG S: -5.09
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5