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

• ChemBase编号: 671115
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(C(=O)N(C2CCOCC2)CC)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc(c1)OC)C1CCOCC1
• InChI: InChI=1S/C19H24N2O5/c1-3-21(14-7-9-24-10-8-14)19(22)17-12-26-18(20-17)13-25-16-6-4-5-15(11-16)23-2/h4-6,11-12,14H,3,7-10,13H2,1-2H3
• InChIKey: QAUSNBXEPAXSER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(3-methoxyphenoxymethyl)-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-(3-methoxyphenoxymethyl)-N-(oxan-4-yl)-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(3-methoxyphenoxy)methyl]-N-(tetrahydro-2H-pyran-4-yl)-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): 1.399271
• LogD (pH = 7.4): 1.399271
• Log P: 1.399271
• 摩尔折射率: 95.3573 cm^3
• 极化性: 36.685936 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: 0.12
• LOG S: -3.24
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 7