N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase编号: 727722
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1c2OCCc2ccc1
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C14H16N4O2S/c1-9-16-14(18-17-9)21-8-6-15-13(19)11-4-2-3-10-5-7-20-12(10)11/h2-4H,5-8H2,1H3,(H,15,19)(H,16,17,18)
• InChIKey: OITCTRYMOZVSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• 别名: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-2,3-dihydro-1-benzofuran-7-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8774943
• LogD (pH = 7.4): 1.8340131
• Log P: 1.8780944
• 摩尔折射率: 83.8162 cm^3
• 极化性: 30.787668 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.33
• LOG S: -2.56
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5