5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 332060
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1noc(c1)COc1cc(c(c(c1)C)Cl)C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C21H25ClN4O3/c1-11-7-16(8-12(2)20(11)22)28-10-17-9-18(25-29-17)21(27)23-13(3)19-14(4)24-26(6)15(19)5/h7-9,13H,10H2,1-6H3,(H,23,27)
• InChIKey: JTBDATBULHSRDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(trimethylpyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.19867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8134909
• LogD (pH = 7.4): 3.8154566
• Log P: 3.815488
• 摩尔折射率: 124.6196 cm^3
• 极化性: 42.07644 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.01
• LOG S: -6.95
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6