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

• ChemBase编号: 381959
• 分子式: C20H23ClN4O3
• 平均质量: 402.87462
• 单一同位素质量: 402.1458683
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C
• InChI: InChI=1S/C20H23ClN4O3/c1-12-7-16(8-13(2)19(12)21)27-11-17-10-18(24-28-17)20(26)22-5-6-25-15(4)9-14(3)23-25/h7-10H,5-6,11H2,1-4H3,(H,22,26)
• InChIKey: RYDFJTCDMKHZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.160822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4731812
• LogD (pH = 7.4): 3.4761164
• Log P: 3.4761608
• 摩尔折射率: 119.6772 cm^3
• 极化性: 40.32558 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 4.09
• LOG S: -7.05
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7