{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 585544
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: c1(nc(c(o1)C)CN(C(c1ncncc1)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C(c1ccncn1)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H19ClN4O3/c1-11(15-4-5-21-9-22-15)24(3)8-16-12(2)27-19(23-16)13-6-17-18(7-14(13)20)26-10-25-17/h4-7,9,11H,8,10H2,1-3H3
• InChIKey: KKYOJHQMGLMXNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(6-chloro-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-(6-chloro-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-(6-chloro-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3180964
• LogD (pH = 7.4): 2.8282385
• Log P: 2.8408144
• 摩尔折射率: 110.8595 cm^3
• 极化性: 39.416985 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.84
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5