1-{5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 758579
• 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(OCC(CN(C(C)C)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C21H36N2O4/c1-16(2)22(5)13-18(24)14-26-20-11-17(7-8-19(20)25-6)12-23-9-10-27-21(3,4)15-23/h7-8,11,16,18,24H,9-10,12-15H2,1-6H3
• InChIKey: YYHKLDZOXWUSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-{5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{5-[(2,2-dimethylmorpholin-4-yl)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4351058
• LogD (pH = 7.4): 0.2723786
• Log P: 2.2396438
• 摩尔折射率: 108.8076 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.79
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9