N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 734829
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c1(noc(c1)C(C)C)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1noc(c1)C(C)C)C)Cl
• InChI: InChI=1S/C17H21ClN2O3/c1-5-22-15-7-6-13(18)8-12(15)10-20(4)17(21)14-9-16(11(2)3)23-19-14/h6-9,11H,5,10H2,1-4H3
• InChIKey: ILKYYLWIEFNUEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-5-isopropyl-N-methyl-1,2-oxazole-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-5-isopropyl-N-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.636345
• LogD (pH = 7.4): 3.636345
• Log P: 3.636345
• 摩尔折射率: 90.7743 cm^3
• 极化性: 34.136013 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6