2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

• ChemBase编号: 428544
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c([nH]nc1CC)SCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H22N4O2S/c1-2-15-19-17(21-20-15)24-11-16(22)18-10-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,12H,2,7-11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: HSFXQVPZZZVXOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.246377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9041183
• LogD (pH = 7.4): 2.8487887
• Log P: 2.904885
• 摩尔折射率: 96.5259 cm^3
• 极化性: 36.581196 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.06
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6