1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 692993
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C12H19N3O3/c16-11-8-15(4-5-18-9-11)12(17)3-1-2-10-6-13-14-7-10/h6-7,11,16H,1-5,8-9H2,(H,13,14)
• InChIKey: BLQXGNXLYVFTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-(6-hydroxy-1,4-oxazepan-4-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-[4-(1H-pyrazol-4-yl)butanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.881305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40425432
• LogD (pH = 7.4): -0.4041124
• Log P: -0.40411046
• 摩尔折射率: 66.9076 cm^3
• 极化性: 25.558779 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -1.93
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 4