1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1H-indazol-1-yl)ethan-1-one

• ChemBase编号: 865705
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1(ncc2c1cccc2)CC(=O)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)Cn1ncc2c1cccc2
• InChI: InChI=1S/C14H17N3O3/c18-12-8-16(5-6-20-10-12)14(19)9-17-13-4-2-1-3-11(13)7-15-17/h1-4,7,12,18H,5-6,8-10H2
• InChIKey: RSKHGIYYCRXAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(1H-indazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-2-(indazol-1-yl)ethanone
• 别名: 4-(1H-indazol-1-ylacetyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31047004
• LogD (pH = 7.4): -0.31045905
• Log P: -0.3104588
• 摩尔折射率: 84.0263 cm^3
• 极化性: 29.323532 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.56
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2