6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 616235
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: c1(c([nH]nc1C)C)CCN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H26N4O2/c1-11-13(12(2)17-16-11)4-6-18(3)9-14(19)8-15-5-7-20-10-14/h15,19H,4-10H2,1-3H3,(H,16,17)
• InChIKey: PICRFBJVGBEGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.293144
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.218101
• LogD (pH = 7.4): -2.6070647
• Log P: -0.45105082
• 摩尔折射率: 80.4353 cm^3
• 极化性: 30.79901 Å^3
• 极化表面积: 73.41 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: 3
• Log P: -0.02
• LOG S: 0.55
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 5