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

• ChemBase编号: 427863
• 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)CN1CCC(C(=O)OC)CC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C19H21ClN2O5/c1-11-15(9-22-5-3-12(4-6-22)19(23)24-2)21-18(27-11)13-7-16-17(8-14(13)20)26-10-25-16/h7-8,12H,3-6,9-10H2,1-2H3
• InChIKey: GNRGGRHYJYWMHN-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-4-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-4-carboxylate
• 别名: methyl 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0332154
• LogD (pH = 7.4): 2.4423916
• Log P: 2.6086202
• 摩尔折射率: 108.7619 cm^3
• 极化性: 39.059742 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: 2.15
• LOG S: -2.81
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 4