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

• ChemBase编号: 474708
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1ccc(c2[nH]ncc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C16H20N4O3/c21-10-12-9-20(7-8-23-11-12)16(22)18-14-3-1-13(2-4-14)15-5-6-17-19-15/h1-6,12,21H,7-11H2,(H,17,19)(H,18,22)
• InChIKey: JESKXHVZWYBBFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-[4-(2H-pyrazol-3-yl)phenyl]-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.064796
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3411891
• LogD (pH = 7.4): 0.34134537
• Log P: 0.34135664
• 摩尔折射率: 88.0164 cm^3
• 极化性: 33.882504 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.15
• LOG S: -2.94
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3