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

• ChemBase编号: 866112
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: n1c(oc(c1CN(CCC(O)(C)C)C)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN(CCC(O)(C)C)C)C
• InChI: InChI=1S/C19H26N2O5/c1-12-14(10-21(4)7-6-19(2,3)22)20-18(26-12)13-8-15(23-5)17-16(9-13)24-11-25-17/h8-9,22H,6-7,10-11H2,1-5H3
• InChIKey: MUQSXZFKJAELGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47540817
• LogD (pH = 7.4): 1.2266145
• Log P: 1.6949091
• 摩尔折射率: 107.484 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