N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 706850
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N(CCN(C)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C17H23N3O4/c1-19(2)9-10-20(3)17(21)15-11-24-16(18-15)12-23-14-7-5-13(22-4)6-8-14/h5-8,11H,9-10,12H2,1-4H3
• InChIKey: QGWASPKKSGCYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenoxy)methyl]-N-methyl-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): -1.754741
• LogD (pH = 7.4): 5.753737E-4
• Log P: 1.0999215
• 摩尔折射率: 90.1523 cm^3
• 极化性: 34.5416 Å^3
• 极化表面积: 68.04 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: -0.25
• LOG S: -2.73
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 8