N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 824495
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c([nH]nc1)SCCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCSc1ncn[nH]1
• InChI: InChI=1S/C15H18N4O2S/c20-14(16-6-8-22-15-17-10-18-19-15)12-5-7-21-13-4-2-1-3-11(13)9-12/h1-4,10,12H,5-9H2,(H,16,20)(H,17,18,19)
• InChIKey: OBMBCQYUFRZMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8510227
• LogD (pH = 7.4): 1.5692677
• Log P: 1.8562453
• 摩尔折射率: 87.3775 cm^3
• 极化性: 32.984367 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: 1.72
• LOG S: -2.99
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5