ethyl 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 448033
• 分子式: C19H22ClN3O5
• 平均质量: 407.84808
• 单一同位素质量: 407.1247985
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)OCC)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H22ClN3O5/c1-3-25-19(24)23-6-4-22(5-7-23)10-15-12(2)28-18(21-15)13-8-16-17(9-14(13)20)27-11-26-16/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: UWXFUPXNHQRRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.035983
• LogD (pH = 7.4): 2.4314194
• Log P: 2.4397285
• 摩尔折射率: 112.3044 cm^3
• 极化性: 40.21554 Å^3
• 极化表面积: 77.27 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: 3.28
• LOG S: -3.16
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 3