1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 456516
• 分子式: C21H36N2O4
• 平均质量: 380.52154
• 单一同位素质量: 380.26750764
• SMILES: c1(c(OCC(CN2CCOCC2)O)c(OC)ccc1)CN(CC(C)(C)C)C
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CN(CC(C)(C)C)C
• InChI: InChI=1S/C21H36N2O4/c1-21(2,3)16-22(4)13-17-7-6-8-19(25-5)20(17)27-15-18(24)14-23-9-11-26-12-10-23/h6-8,18,24H,9-16H2,1-5H3
• InChIKey: GGHQVGRBZWRSFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-6-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078601
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.612377
• LogD (pH = 7.4): 1.1066477
• Log P: 2.3914132
• 摩尔折射率: 108.7255 cm^3
• 极化性: 42.936817 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: 2.78
• LOG S: -3.34
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10