(2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol

• ChemBase编号: 698046
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(c(cc1)OCC)CO
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-2-24-20-7-6-17(12-18(20)16-23)13-22-10-5-11-25-19(15-22)14-21-8-3-4-9-21/h6-7,12,19,23H,2-5,8-11,13-16H2,1H3
• InChIKey: LHBZWZDYBBYMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol
• 别名: (2-ethoxy-5-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.673586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6703994
• LogD (pH = 7.4): -0.2957915
• Log P: 1.6720978
• 摩尔折射率: 101.7986 cm^3
• 极化性: 39.683758 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: 2.43
• LOG S: -2.81
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7