{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 443541
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C20H22N4O4/c1-12(15-5-6-21-10-22-15)24(3)9-16-13(2)28-20(23-16)14-7-17(25-4)19-18(8-14)26-11-27-19/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: SJTJRYUUFDNNGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5498302
• LogD (pH = 7.4): 2.0662532
• Log P: 2.0790985
• 摩尔折射率: 112.5179 cm^3
• 极化性: 40.03952 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.55
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 5