1-(2,6-dimethylpyridin-4-yl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

• ChemBase编号: 784459
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: n1c(oc(c1CN1CCN(c2cc(nc(c2)C)C)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C24H28N4O4/c1-15-9-19(10-16(2)25-15)28-7-5-27(6-8-28)13-20-17(3)32-24(26-20)18-11-21(29-4)23-22(12-18)30-14-31-23/h9-12H,5-8,13-14H2,1-4H3
• InChIKey: QOBHKXDTXYPYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.784436
• LogD (pH = 7.4): 0.7086957
• Log P: 2.4112074
• 摩尔折射率: 130.844 cm^3
• 极化性: 46.702694 Å^3
• 极化表面积: 73.09 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: 3.03
• LOG S: -3.95
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4