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

• ChemBase编号: 611777
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C1(O)(CNCCOC1)CNCCCc1ccncc1
• Canonical SMILES: OC1(CNCCCc2ccncc2)CNCCOC1
• InChI: InChI=1S/C14H23N3O2/c18-14(11-17-8-9-19-12-14)10-16-5-1-2-13-3-6-15-7-4-13/h3-4,6-7,16-18H,1-2,5,8-12H2
• InChIKey: APOBGZVYVNTOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.7959313
• LogD (pH = 7.4): -3.0384393
• Log P: -0.242318
• 摩尔折射率: 74.1561 cm^3
• 极化性: 29.560162 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.304042

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.03
• LOG S: 0.58
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6