2-(4-methoxyphenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 750425
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1nc(oc1)COc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C20H24N4O4/c1-13-17(14(2)24(4)22-13)10-23(3)20(25)18-11-28-19(21-18)12-27-16-8-6-15(26-5)7-9-16/h6-9,11H,10,12H2,1-5H3
• InChIKey: XWVIHCYOBIODDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(4-methoxyphenoxymethyl)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(4-methoxyphenoxy)methyl]-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)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): 1.5624701
• LogD (pH = 7.4): 1.5645155
• Log P: 1.5645417
• 摩尔折射率: 115.3904 cm^3
• 极化性: 39.193253 Å^3
• 极化表面积: 82.62 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: 7
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.45
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6