6-hydroxy-N-(1H-indazol-7-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 781050
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: C(=O)(N1CC(O)COCC1)Nc1c2[nH]ncc2ccc1
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cccc2c1[nH]nc2
• InChI: InChI=1S/C13H16N4O3/c18-10-7-17(4-5-20-8-10)13(19)15-11-3-1-2-9-6-14-16-12(9)11/h1-3,6,10,18H,4-5,7-8H2,(H,14,16)(H,15,19)
• InChIKey: RCWBGHIUDBXZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(1H-indazol-7-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(1H-indazol-7-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-1H-indazol-7-yl-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.484597
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20104088
• LogD (pH = 7.4): -0.20135927
• Log P: -0.20101073
• 摩尔折射率: 74.4432 cm^3
• 极化性: 28.623247 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.68
• LOG S: -1.95
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 1