5-(4-chloro-2-methoxyphenoxymethyl)-N-ethyl-N-(2-methylprop-2-en-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 472310
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(noc(c1)COc1c(cc(cc1)Cl)OC)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1OC)Cl)CC(=C)C
• InChI: InChI=1S/C18H21ClN2O4/c1-5-21(10-12(2)3)18(22)15-9-14(25-20-15)11-24-16-7-6-13(19)8-17(16)23-4/h6-9H,2,5,10-11H2,1,3-4H3
• InChIKey: YCFRBWRONVWFEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2862294
• LogD (pH = 7.4): 3.2862294
• Log P: 3.2862294
• 摩尔折射率: 96.4144 cm^3
• 极化性: 36.511883 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: -3.79
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6