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

• ChemBase编号: 336370
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)C)C(C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H23ClN4O3/c1-12(2)25(9-14-7-22-24(4)8-14)10-17-13(3)28-20(23-17)15-5-18-19(6-16(15)21)27-11-26-18/h5-8,12H,9-11H2,1-4H3
• InChIKey: SUIDDFYVTIWBKK-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}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6570029
• LogD (pH = 7.4): 3.1198447
• Log P: 3.3153317
• 摩尔折射率: 128.2943 cm^3
• 极化性: 41.611645 Å^3
• 极化表面积: 65.55 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: 7
• 质子供体: 0
• Log P: 2.82
• LOG S: -2.56
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 5