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

• ChemBase编号: 329325
• 分子式: C21H18ClN5O4
• 平均质量: 439.85172
• 单一同位素质量: 439.10473176
• SMILES: c1(nc(c(o1)C)CN(Cc1nc(no1)c1ccncc1)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(Cc1nc(oc1C)c1cc2OCOc2cc1Cl)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H18ClN5O4/c1-12-16(24-21(30-12)14-7-17-18(8-15(14)22)29-11-28-17)9-27(2)10-19-25-20(26-31-19)13-3-5-23-6-4-13/h3-8H,9-11H2,1-2H3
• InChIKey: NGZZSTMIBKZJGV-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){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: {[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.8950326
• LogD (pH = 7.4): 3.3475509
• Log P: 3.3578224
• 摩尔折射率: 133.4208 cm^3
• 极化性: 43.88338 Å^3
• 极化表面积: 99.54 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: 9
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.36
• 极化表面积: 99.54 Å^2
• 可自由旋转的化学键: 6