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

• ChemBase编号: 777258
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1c(oc(c1CN1CCNCC1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCNCC1)C
• InChI: InChI=1S/C17H21N3O4/c1-11-13(9-20-5-3-18-4-6-20)19-17(24-11)12-7-14(21-2)16-15(8-12)22-10-23-16/h7-8,18H,3-6,9-10H2,1-2H3
• InChIKey: JFHDSBIEORFAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine
• 别名: 1-{[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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.030985
• LogD (pH = 7.4): -0.7160014
• Log P: 1.0919713
• 摩尔折射率: 98.0247 cm^3
• 极化性: 34.874733 Å^3
• 极化表面积: 68.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.79
• LOG S: -2.14
• 极化表面积: 68.99 Å^2
• 可自由旋转的化学键: 4