1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase编号: 490128
• 分子式: C21H36N2O3
• 平均质量: 364.52214
• 单一同位素质量: 364.27259302
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC1CCCCC1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC1CCCCC1)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-4-23(5-2)15-19(24)16-26-20-12-11-17(13-21(20)25-3)14-22-18-9-7-6-8-10-18/h11-13,18-19,22,24H,4-10,14-16H2,1-3H3
• InChIKey: WUZGVCLSHUUNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• 别名: 1-{4-[(cyclohexylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4032166
• LogD (pH = 7.4): -1.1444231
• Log P: 3.117448
• 摩尔折射率: 106.7254 cm^3
• 极化性: 42.249176 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -2.33
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7