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

• ChemBase编号: 582651
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(nc(c(o1)C)CN1CCC(C(=O)OC)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H28N2O4/c1-13-14(2)19(25-4)7-6-17(13)20-22-18(15(3)27-20)12-23-10-8-16(9-11-23)21(24)26-5/h6-7,16H,8-12H2,1-5H3
• InChIKey: IPMROGIOVBYFDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5840144
• LogD (pH = 7.4): 3.0519333
• Log P: 3.2505136
• 摩尔折射率: 114.7358 cm^3
• 极化性: 40.685944 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.08
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6