5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 315544
• 分子式: C20H21ClN4O3
• 平均质量: 400.85874
• 单一同位素质量: 400.13021823
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-12-6-16(7-13(2)19(12)21)27-11-17-9-18(25-28-17)20(26)24-14(3)8-15-10-22-4-5-23-15/h4-7,9-10,14H,8,11H2,1-3H3,(H,24,26)
• InChIKey: FEUJVGWTCQZOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9398317
• LogD (pH = 7.4): 2.9398313
• Log P: 2.9398363
• 摩尔折射率: 105.8384 cm^3
• 极化性: 40.036602 Å^3
• 极化表面积: 90.14 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: 3.14
• LOG S: -5.48
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7