4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 498817
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(n[nH]c2c1cc(cc2)OC)C(=O)N1CC(O)COCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C14H17N3O4/c1-20-10-2-3-12-11(6-10)13(16-15-12)14(19)17-4-5-21-8-9(18)7-17/h2-3,6,9,18H,4-5,7-8H2,1H3,(H,15,16)
• InChIKey: NZENNHUAOMZCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-methoxy-1H-indazole-3-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(5-methoxy-1H-indazol-3-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.397093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026361989
• LogD (pH = 7.4): -0.02678253
• Log P: -0.02635622
• 摩尔折射率: 76.0731 cm^3
• 极化性: 29.822197 Å^3
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.41
• 极化表面积: 87.68 Å^2
• 可自由旋转的化学键: 2