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

• ChemBase编号: 852219
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(CC(OCC1)(C)C)Cc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C20H32N2O4/c1-20(2)16-22(8-11-26-20)13-17-4-3-5-19(12-17)25-15-18(23)14-21-6-9-24-10-7-21/h3-5,12,18,23H,6-11,13-16H2,1-2H3
• InChIKey: YDYADUBCVCABJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4871076
• LogD (pH = 7.4): 1.1090548
• Log P: 1.4054316
• 摩尔折射率: 102.2515 cm^3
• 极化性: 40.383106 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.07
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 7