N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 603583
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c1(nc([nH]n1)CNC(=O)C1Cc2c(OCC1)cccc2)c1nccnc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H18N6O2/c25-18(13-5-8-26-15-4-2-1-3-12(15)9-13)21-11-16-22-17(24-23-16)14-10-19-6-7-20-14/h1-4,6-7,10,13H,5,8-9,11H2,(H,21,25)(H,22,23,24)
• InChIKey: MYBPHXKPBDDTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.246821
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.186603
• LogD (pH = 7.4): 1.1313162
• Log P: 1.1873589
• 摩尔折射率: 105.518 cm^3
• 极化性: 36.565002 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.86
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 4