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

• ChemBase编号: 858681
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C19H22N4O4/c1-13-14(10-23(3)21-13)9-22(2)19(24)17-11-27-18(20-17)12-26-16-7-5-6-15(8-16)25-4/h5-8,10-11H,9,12H2,1-4H3
• InChIKey: WQMNQACNVKPPCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methoxyphenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-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): 1.3642747
• LogD (pH = 7.4): 1.3649714
• Log P: 1.3649803
• 摩尔折射率: 110.2407 cm^3
• 极化性: 37.43769 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: 0.98
• LOG S: -3.18
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6