1-{5-[(cyclobutylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol

• ChemBase编号: 516246
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNC1CCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(CNC2CCC2)ccc1OC)O)CC
• InChI: InChI=1S/C19H32N2O3/c1-4-21(5-2)13-17(22)14-24-19-11-15(9-10-18(19)23-3)12-20-16-7-6-8-16/h9-11,16-17,20,22H,4-8,12-14H2,1-3H3
• InChIKey: JOBOZZJWMLVJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(cyclobutylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• IUPAC传统名: 1-{5-[(cyclobutylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)propan-2-ol
• 别名: 1-{5-[(cyclobutylamino)methyl]-2-methoxyphenoxy}-3-(diethylamino)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079092
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2530613
• LogD (pH = 7.4): -1.6962705
• Log P: 2.2283108
• 摩尔折射率: 97.5234 cm^3
• 极化性: 38.56268 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: 2.41
• LOG S: -1.67
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7