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

• ChemBase编号: 387591
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: c1(nc(c(o1)C)CN1C(CC(=O)OCC)CCCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C23H32N2O4/c1-6-28-22(26)13-18-9-7-8-12-25(18)14-20-17(4)29-23(24-20)19-10-11-21(27-5)16(3)15(19)2/h10-11,18H,6-9,12-14H2,1-5H3
• InChIKey: MVGJRAKFKLFDAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.888524
• LogD (pH = 7.4): 3.6178503
• Log P: 4.1593404
• 摩尔折射率: 123.6987 cm^3
• 极化性: 44.36716 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.21
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5