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

• ChemBase编号: 534058
• 分子式: C19H20ClN3O6
• 平均质量: 421.8316
• 单一同位素质量: 421.10406306
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)CC(=O)OC)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCNC(=O)C1CC(=O)OC)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H20ClN3O6/c1-10-13(8-23-4-3-21-18(25)14(23)7-17(24)26-2)22-19(29-10)11-5-15-16(6-12(11)20)28-9-27-15/h5-6,14H,3-4,7-9H2,1-2H3,(H,21,25)
• InChIKey: OFILHODZHCHONU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.861197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0861653
• LogD (pH = 7.4): 1.1842428
• Log P: 1.1856538
• 摩尔折射率: 111.7438 cm^3
• 极化性: 40.346035 Å^3
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.99
• LOG S: -1.08
• 极化表面积: 103.13 Å^2
• 可自由旋转的化学键: 5