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

• ChemBase编号: 561813
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: N1(CC(OCC1)(C)C)Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN1CCOC(C1)(C)C)O)CC
• InChI: InChI=1S/C21H36N2O4/c1-6-22(7-2)14-18(24)15-26-19-9-8-17(12-20(19)25-5)13-23-10-11-27-21(3,4)16-23/h8-9,12,18,24H,6-7,10-11,13-16H2,1-5H3
• InChIKey: YYZAXRMCKXIOLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4918785
• LogD (pH = 7.4): 0.22049417
• Log P: 2.1798768
• 摩尔折射率: 109.1374 cm^3
• 极化性: 42.936577 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.96
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10