6-({[2-(5-methylfuran-2-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 701185
• 分子式: C13H22N2O3
• 平均质量: 254.32538
• 单一同位素质量: 254.16304257
• SMILES: o1c(ccc1C)CCNCC1(O)CNCCOC1
• Canonical SMILES: Cc1ccc(o1)CCNCC1(O)CNCCOC1
• InChI: InChI=1S/C13H22N2O3/c1-11-2-3-12(18-11)4-5-14-8-13(16)9-15-6-7-17-10-13/h2-3,14-16H,4-10H2,1H3
• InChIKey: IHTZEYLNGHVOBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302405
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.520942
• LogD (pH = 7.4): -2.88894
• Log P: -0.43810773
• 摩尔折射率: 69.363 cm^3
• 极化性: 27.261538 Å^3
• 极化表面积: 66.66 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: 0.05
• LOG S: -0.01
• 极化表面积: 66.66 Å^2
• 可自由旋转的化学键: 5