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

• ChemBase编号: 520683
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: n1c(oc(c1CN1CCN(c2ncccn2)CC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C21H23N5O4/c1-14-16(12-25-6-8-26(9-7-25)21-22-4-3-5-23-21)24-20(30-14)15-10-17(27-2)19-18(11-15)28-13-29-19/h3-5,10-11H,6-9,12-13H2,1-2H3
• InChIKey: PIVJWGQPOPHFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1669015
• LogD (pH = 7.4): 2.0796275
• Log P: 2.1214151
• 摩尔折射率: 120.4282 cm^3
• 极化性: 42.309032 Å^3
• 极化表面积: 85.98 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: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.52
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 4