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

• ChemBase编号: 532687
• 分子式: C15H15N3O2S2
• 平均质量: 333.4285
• 单一同位素质量: 333.06056874
• SMILES: s1c(nnc1C)SCCNC(=O)c1cc2cc(oc2cc1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C15H15N3O2S2/c1-9-7-12-8-11(3-4-13(12)20-9)14(19)16-5-6-21-15-18-17-10(2)22-15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)
• InChIKey: QHLUKWREDLQVTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.820886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1588576
• LogD (pH = 7.4): 2.1588602
• Log P: 2.1588602
• 摩尔折射率: 90.3202 cm^3
• 极化性: 34.34597 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.27
• LOG S: -3.57
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5