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

• ChemBase编号: 572362
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)(C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H20ClN3O4/c1-10-13(8-22-5-4-20-17(23)18(22,2)3)21-16(26-10)11-6-14-15(7-12(11)19)25-9-24-14/h6-7H,4-5,8-9H2,1-3H3,(H,20,23)
• InChIKey: XRCBKVXKLYRNAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.917007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7757871
• LogD (pH = 7.4): 2.1079097
• Log P: 2.1143374
• 摩尔折射率: 105.6526 cm^3
• 极化性: 37.65401 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.7
• LOG S: -1.7
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3