2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 478723
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CCN(Cc2c(OCCO)cccc2)CCC1)C1CCCCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H32N2O2/c23-15-16-24-20-10-5-4-7-18(20)17-21-11-6-12-22(14-13-21)19-8-2-1-3-9-19/h4-5,7,10,19,23H,1-3,6,8-9,11-17H2
• InChIKey: KRHUWOTUBZVYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{2-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]phenoxy}ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.9

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.102159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7987003
• LogD (pH = 7.4): 0.04946163
• Log P: 2.773219
• 摩尔折射率: 99.2859 cm^3
• 极化性: 39.00941 Å^3
• 极化表面积: 35.94 Å^2