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

• ChemBase编号: 460901
• 分子式: C19H21ClN2O5
• 平均质量: 392.83344
• 单一同位素质量: 392.11389946
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)OC)CCCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O5/c1-11-14(9-22-6-4-3-5-15(22)19(23)24-2)21-18(27-11)12-7-16-17(8-13(12)20)26-10-25-16/h7-8,15H,3-6,9-10H2,1-2H3
• InChIKey: XSSRKZPNZOXZJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6510851
• LogD (pH = 7.4): 3.0668333
• Log P: 3.0758154
• 摩尔折射率: 108.3519 cm^3
• 极化性: 39.05974 Å^3
• 极化表面积: 74.03 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: 3.25
• LOG S: -2.49
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4