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

• ChemBase编号: 335810
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(Cc2c(cc(cc2)OC)OCC(CN2CCCC2)O)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CCOC(C1)(C)C
• InChI: InChI=1S/C21H34N2O4/c1-21(2)16-23(10-11-27-21)13-17-6-7-19(25-3)12-20(17)26-15-18(24)14-22-8-4-5-9-22/h6-7,12,18,24H,4-5,8-11,13-16H2,1-3H3
• InChIKey: RWNUKWOBGLGGFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3826766
• LogD (pH = 7.4): 0.30635643
• Log P: 1.8720584
• 摩尔折射率: 107.1812 cm^3
• 极化性: 42.2074 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.92
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 8