2-(2-{[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 822223
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(Cc2c(OCCO)cccc2)CC(OCCC1)CN1CCCC1
• Canonical SMILES: OCCOc1ccccc1CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C19H30N2O3/c22-11-13-24-19-7-2-1-6-17(19)14-21-10-5-12-23-18(16-21)15-20-8-3-4-9-20/h1-2,6-7,18,22H,3-5,8-16H2
• InChIKey: YBJTYKYRGVARDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.917144
• LogD (pH = 7.4): -0.53674847
• Log P: 1.3925376
• 摩尔折射率: 96.5264 cm^3
• 极化性: 37.847813 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: 2.1
• LOG S: -2.42
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7