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

• ChemBase编号: 554297
• 分子式: C19H20ClN5O4
• 平均质量: 417.8462
• 单一同位素质量: 417.12038183
• SMILES: c1(nc(c(o1)C)CN1CCN(c2nonc2C)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H20ClN5O4/c1-11-18(23-29-22-11)25-5-3-24(4-6-25)9-15-12(2)28-19(21-15)13-7-16-17(8-14(13)20)27-10-26-16/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: RTCWXRIVIABXQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8062516
• LogD (pH = 7.4): 2.424686
• Log P: 2.4425282
• 摩尔折射率: 117.4351 cm^3
• 极化性: 40.419388 Å^3
• 极化表面积: 89.89 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: 8
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.75
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 4