4-ethyl-N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 404364
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(c(nns1)CC)C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• Canonical SMILES: CCc1nnsc1C(=O)NCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C14H15N5O2S/c1-3-9-13(22-19-18-9)14(20)15-7-12-16-10-5-4-8(21-2)6-11(10)17-12/h4-6H,3,7H2,1-2H3,(H,15,20)(H,16,17)
• InChIKey: QMASXXVJANZOKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2392546
• LogD (pH = 7.4): 1.5211548
• Log P: 1.5268717
• 摩尔折射率: 82.6469 cm^3
• 极化性: 32.0088 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.362082

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.41
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5