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

• ChemBase编号: 509252
• 分子式: C18H18ClN3O5
• 平均质量: 391.80562
• 单一同位素质量: 391.09349837
• SMILES: c1(C(=O)N(C(c2nocc2)C)C)noc(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C18H18ClN3O5/c1-11(15-6-7-26-20-15)22(2)18(23)16-9-13(27-21-16)10-25-17-5-4-12(24-3)8-14(17)19/h4-9,11H,10H2,1-3H3
• InChIKey: KFQBWFOBAJIYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[1-(3-isoxazolyl)ethyl]-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): 2.6940649
• LogD (pH = 7.4): 2.694065
• Log P: 2.694065
• 摩尔折射率: 98.2474 cm^3
• 极化性: 36.933857 Å^3
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.59
• 极化表面积: 90.83 Å^2
• 可自由旋转的化学键: 6