2-(4-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 357905
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(CC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C18H22N2O5/c1-20(10-15-4-3-9-23-15)18(21)16-11-25-17(19-16)12-24-14-7-5-13(22-2)6-8-14/h5-8,11,15H,3-4,9-10,12H2,1-2H3
• InChIKey: QWDKASOFYQOJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-(tetrahydrofuran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.499866
• LogD (pH = 7.4): 1.499866
• Log P: 1.499866
• 摩尔折射率: 90.3879 cm^3
• 极化性: 34.853737 Å^3
• 极化表面积: 74.03 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: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.7
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7