4-[2-(2-ethylphenoxy)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 515716
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C1(CN2CCCC2)(CN(CCOc2c(CC)cccc2)CCOC1)O
• Canonical SMILES: CCc1ccccc1OCCN1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-2-18-7-3-4-8-19(18)25-14-12-22-11-13-24-17-20(23,16-22)15-21-9-5-6-10-21/h3-4,7-8,23H,2,5-6,9-17H2,1H3
• InChIKey: QZEASGVURMJGSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethylphenoxy)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[2-(2-ethylphenoxy)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[2-(2-ethylphenoxy)ethyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.284932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0503628
• LogD (pH = 7.4): -0.014775326
• Log P: 2.2915845
• 摩尔折射率: 100.6692 cm^3
• 极化性: 39.617474 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -2.36
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7