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

• ChemBase编号: 535060
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: c1(c(onc1C)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCC1)O)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C22H33N3O4/c1-16-21(17(2)29-23-16)14-24(3)12-18-7-8-20(27-4)11-22(18)28-15-19(26)13-25-9-5-6-10-25/h7-8,11,19,26H,5-6,9-10,12-15H2,1-4H3
• InChIKey: WDSVIAFTVSIUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]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): -2.8028467
• LogD (pH = 7.4): 0.17350148
• Log P: 1.8133571
• 摩尔折射率: 114.8455 cm^3
• 极化性: 43.982033 Å^3
• 极化表面积: 71.2 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: 7
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.46
• 极化表面积: 71.2 Å^2
• 可自由旋转的化学键: 10