3-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol

• ChemBase编号: 468954
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: n1c(oc(c1CN(CC(CO)(C)C)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN(CC(CO)(C)C)C)C
• InChI: InChI=1S/C19H26N2O5/c1-12-14(8-21(4)9-19(2,3)10-22)20-18(26-12)13-6-15(23-5)17-16(7-13)24-11-25-17/h6-7,22H,8-11H2,1-5H3
• InChIKey: ZHXHIRDSQUBWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino)-2,2-dimethylpropan-1-ol
• 别名: 3-[{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)amino]-2,2-dimethylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.08829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.22428972
• LogD (pH = 7.4): 1.4846681
• Log P: 1.9694325
• 摩尔折射率: 107.1863 cm^3
• 极化性: 38.38223 Å^3
• 极化表面积: 77.19 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: 7
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.01
• 极化表面积: 77.19 Å^2
• 可自由旋转的化学键: 7