N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 602040
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc(oc1)COc1c(cc(cc1)C)OC)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COc1cc(C)ccc1OCc1occ(n1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C20H24N4O4/c1-13-6-7-17(18(8-13)26-5)27-12-19-21-16(11-28-19)20(25)23(3)9-15-10-24(4)22-14(15)2/h6-8,10-11H,9,12H2,1-5H3
• InChIKey: VIHOTZUHERXCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(2-methoxy-4-methylphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methoxy-4-methylphenoxy)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): 1.8776962
• LogD (pH = 7.4): 1.8783928
• Log P: 1.8784018
• 摩尔折射率: 115.2819 cm^3
• 极化性: 39.196808 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: 1.13
• LOG S: -3.89
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6