N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 481390
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(n2cnnc2)ccc1CC
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cc(ccc1CC)n1cnnc1
• InChI: InChI=1S/C17H23N5O3/c1-2-14-3-4-15(22-11-18-19-12-22)7-16(14)20-17(24)21-5-6-25-10-13(8-21)9-23/h3-4,7,11-13,23H,2,5-6,8-10H2,1H3,(H,20,24)
• InChIKey: PNYLAPJFJBKRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.270243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23051333
• LogD (pH = 7.4): 0.23064679
• Log P: 0.23064905
• 摩尔折射率: 107.1221 cm^3
• 极化性: 35.969723 Å^3
• 极化表面积: 92.51 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: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.97
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 4