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

• ChemBase编号: 343185
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)NCC1OCCCC1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H22N2O5/c1-22-13-6-4-7-14(9-13)24-12-17-20-16(11-25-17)18(21)19-10-15-5-2-3-8-23-15/h4,6-7,9,11,15H,2-3,5,8,10,12H2,1H3,(H,19,21)
• InChIKey: VWUVSUSOJDFKIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7207586
• LogD (pH = 7.4): 1.7207524
• Log P: 1.7207587
• 摩尔折射率: 90.0922 cm^3
• 极化性: 34.854744 Å^3
• 极化表面积: 82.82 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: 1
• Log P: 2.48
• LOG S: -3.69
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6