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

• ChemBase编号: 504004
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(nc(c(o1)C)CN1C(C)CCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCCCC1C
• InChI: InChI=1S/C20H28N2O2/c1-13-8-6-7-11-22(13)12-18-16(4)24-20(21-18)17-9-10-19(23-5)15(3)14(17)2/h9-10,13H,6-8,11-12H2,1-5H3
• InChIKey: JOIIMOAUGRADGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6007085
• LogD (pH = 7.4): 3.3735182
• Log P: 4.29845
• 摩尔折射率: 108.1456 cm^3
• 极化性: 38.087677 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -3.68
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3