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

• ChemBase编号: 576587
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1noc(c1)COc1cc(C)c(c(c1)C)Cl)NCCCn1cccn1
• InChI: InChI=1S/C19H21ClN4O3/c1-13-9-15(10-14(2)18(13)20)26-12-16-11-17(23-27-16)19(25)21-5-3-7-24-8-4-6-22-24/h4,6,8-11H,3,5,7,12H2,1-2H3,(H,21,25)
• InChIKey: BNAOWHCMFPZSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2050529
• LogD (pH = 7.4): 3.205181
• Log P: 3.205189
• 摩尔折射率: 114.8014 cm^3
• 极化性: 38.647408 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.21
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8