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

• ChemBase编号: 595342
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: n1n(cc(c1)CCCN(CC1(O)CNCCOC1)C)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)CCCc1cnn(c1)C
• InChI: InChI=1S/C14H26N4O2/c1-17(6-3-4-13-8-16-18(2)9-13)11-14(19)10-15-5-7-20-12-14/h8-9,15,19H,3-7,10-12H2,1-2H3
• InChIKey: WWVNFCNIEZBNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.29438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2683363
• LogD (pH = 7.4): -2.66463
• Log P: -0.21373758
• 摩尔折射率: 90.5111 cm^3
• 极化性: 30.876894 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: -0.49
• LOG S: 0.3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6