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

• ChemBase编号: 377318
• 分子式: C19H19ClN4O4
• 平均质量: 402.83156
• 单一同位素质量: 402.10948279
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C19H19ClN4O4/c1-12(7-13-10-21-5-6-22-13)23-19(25)17-9-15(28-24-17)11-27-18-4-3-14(26-2)8-16(18)20/h3-6,8-10,12H,7,11H2,1-2H3,(H,23,25)
• InChIKey: KINVSUQCCJWDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.300497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7553178
• LogD (pH = 7.4): 1.7553173
• Log P: 1.7553222
• 摩尔折射率: 102.2192 cm^3
• 极化性: 39.1002 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.62
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7