ethyl 2-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate

• ChemBase编号: 382987
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)C)C)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)C
• InChI: InChI=1S/C21H28N2O3/c1-4-25-20(24)13-18-7-5-6-12-23(18)14-19-16(3)26-21(22-19)17-10-8-15(2)9-11-17/h8-11,18H,4-7,12-14H2,1-3H3
• InChIKey: IUFSHACSJIEHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• IUPAC传统名: ethyl 2-(1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)acetate
• 别名: ethyl (1-{[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5274442
• LogD (pH = 7.4): 3.2580388
• Log P: 3.80359
• 摩尔折射率: 112.1943 cm^3
• 极化性: 40.08586 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.46
• LOG S: -4.19
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5