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

• ChemBase编号: 454766
• 分子式: C18H19ClN4O4S
• 平均质量: 422.88586
• 单一同位素质量: 422.08155379
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H19ClN4O4S/c1-23-7-5-21-18(23)28-8-6-20-17(24)15-10-13(27-22-15)11-26-16-4-3-12(25-2)9-14(16)19/h3-5,7,9-10H,6,8,11H2,1-2H3,(H,20,24)
• InChIKey: ONXBUOGVOQADLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.170475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5132027
• LogD (pH = 7.4): 2.68795
• Log P: 2.6908429
• 摩尔折射率: 107.7003 cm^3
• 极化性: 40.71366 Å^3
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.12
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 8