2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-4-methoxyphenol

• ChemBase编号: 498094
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(CN2CC(CN(C)C)COCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCC(C1)CN(C)C)O
• InChI: InChI=1S/C16H26N2O3/c1-17(2)9-13-10-18(6-7-21-12-13)11-14-8-15(20-3)4-5-16(14)19/h4-5,8,13,19H,6-7,9-12H2,1-3H3
• InChIKey: XZSLKXPREZIDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-4-methoxyphenol
• IUPAC传统名: 2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-4-methoxyphenol
• 别名: 2-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.960384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6546004
• LogD (pH = 7.4): -1.0792855
• Log P: 0.3118261
• 摩尔折射率: 84.6958 cm^3
• 极化性: 33.03468 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 1.38
• LOG S: -0.94
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5