methyl 1-{[5-methyl-2-(5-methylfuran-2-yl)-1,3-oxazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 571824
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: n1c(oc(c1CN1C(C(=O)OC)CCCC1)C)c1oc(cc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1nc(oc1C)c1ccc(o1)C
• InChI: InChI=1S/C17H22N2O4/c1-11-7-8-15(22-11)16-18-13(12(2)23-16)10-19-9-5-4-6-14(19)17(20)21-3/h7-8,14H,4-6,9-10H2,1-3H3
• InChIKey: YLAWOGGZUAVGID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7625949
• LogD (pH = 7.4): 2.1017396
• Log P: 2.1083453
• 摩尔折射率: 95.3208 cm^3
• 极化性: 33.307953 Å^3
• 极化表面积: 68.71 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: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.72
• 极化表面积: 68.71 Å^2
• 可自由旋转的化学键: 4