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

• ChemBase编号: 714667
• 分子式: C17H16N6O2S2
• 平均质量: 400.47794
• 单一同位素质量: 400.07761578
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C17H16N6O2S2/c1-11-21-22-17(27-11)26-7-6-18-16(24)13-9-25-15(20-13)8-23-10-19-12-4-2-3-5-14(12)23/h2-5,9-10H,6-8H2,1H3,(H,18,24)
• InChIKey: HWQJEXZYVSJABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.384836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1578709
• LogD (pH = 7.4): 1.430007
• Log P: 1.4354911
• 摩尔折射率: 104.4136 cm^3
• 极化性: 39.904053 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.71
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7