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

• ChemBase编号: 572939
• 分子式: C19H21ClN4O4
• 平均质量: 404.84744
• 单一同位素质量: 404.12513285
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: COc1cc(Cl)ccc1OCc1onc(c1)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C19H21ClN4O4/c1-4-24-8-7-21-18(24)11-23(2)19(25)15-10-14(28-22-15)12-27-16-6-5-13(20)9-17(16)26-3/h5-10H,4,11-12H2,1-3H3
• InChIKey: CFHHXNCAJTZQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6801895
• LogD (pH = 7.4): 2.197807
• Log P: 2.214464
• 摩尔折射率: 104.7608 cm^3
• 极化性: 39.445152 Å^3
• 极化表面积: 82.62 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: 0
• Log P: 1.88
• LOG S: -3.93
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6