N-butyl-5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 492658
• 分子式: C17H21ClN2O4
• 平均质量: 352.81264
• 单一同位素质量: 352.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)C
• InChI: InChI=1S/C17H21ClN2O4/c1-4-5-8-20(2)17(21)15-10-13(24-19-15)11-23-16-7-6-12(22-3)9-14(16)18/h6-7,9-10H,4-5,8,11H2,1-3H3
• InChIKey: TVNMAJYOEDSGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2787094
• LogD (pH = 7.4): 3.2787094
• Log P: 3.2787094
• 摩尔折射率: 92.0947 cm^3
• 极化性: 34.953236 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.97
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5