5-(4-chloro-2-methoxyphenoxymethyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 783793
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)NCc1nc(c[nH]1)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-10-7-19-16(21-10)8-20-17(23)13-6-12(26-22-13)9-25-14-4-3-11(18)5-15(14)24-2/h3-7H,8-9H2,1-2H3,(H,19,21)(H,20,23)
• InChIKey: RTPXYNMUGHKMCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90944976
• LogD (pH = 7.4): 1.5222151
• Log P: 1.541674
• 摩尔折射率: 94.8103 cm^3
• 极化性: 35.797764 Å^3
• 极化表面积: 102.27 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: 2
• Log P: 1.92
• LOG S: -4.76
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6