ethyl 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 759498
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(nc(co1)C(=O)OCC)N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C19H24N2O4/c1-3-23-18(22)17-13-25-19(20-17)21-9-5-7-15(11-21)12-24-16-8-4-6-14(2)10-16/h4,6,8,10,13,15H,3,5,7,9,11-12H2,1-2H3
• InChIKey: SKWQWHYLGUWDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[3-(3-methylphenoxymethyl)piperidin-1-yl]-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{3-[(3-methylphenoxy)methyl]-1-piperidinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1213565
• LogD (pH = 7.4): 4.1213565
• Log P: 3.9213564
• 摩尔折射率: 94.8158 cm^3
• 极化性: 36.09855 Å^3
• 极化表面积: 64.8 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: 3.22
• LOG S: -4.46
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7