6-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 733672
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: n1n(c(cc1C)C)CCCN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C15H28N4O2/c1-13-9-14(2)19(17-13)7-4-6-18(3)11-15(20)10-16-5-8-21-12-15/h9,16,20H,4-8,10-12H2,1-3H3
• InChIKey: ZGPWGVRJRAKNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.295017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.634694
• LogD (pH = 7.4): -3.0770097
• Log P: -0.47882846
• 摩尔折射率: 95.2381 cm^3
• 极化性: 32.635704 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -0.27
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6