6-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 690408
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(cn(nc1)C)CN(CC1(O)CNCCOC1)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(C1CCCCC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C17H30N4O2/c1-20-10-15(9-19-20)11-21(16-5-3-2-4-6-16)13-17(22)12-18-7-8-23-14-17/h9-10,16,18,22H,2-8,11-14H2,1H3
• InChIKey: KSWLQCMYVNYMBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({cyclohexyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({cyclohexyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.2924185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1949906
• LogD (pH = 7.4): -1.5586916
• Log P: 0.8523031
• 摩尔折射率: 102.1693 cm^3
• 极化性: 35.743156 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -0.79
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5