5-(2-chloro-4-methoxyphenoxymethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 627333
• 分子式: C20H20ClN3O4
• 平均质量: 401.8435
• 单一同位素质量: 401.11423382
• SMILES: c1(noc(c1)COc1c(cc(cc1)OC)Cl)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc(cc1Cl)OC)Cc1ccncc1
• InChI: InChI=1S/C20H20ClN3O4/c1-3-24(12-14-6-8-22-9-7-14)20(25)18-11-16(28-23-18)13-27-19-5-4-15(26-2)10-17(19)21/h4-11H,3,12-13H2,1-2H3
• InChIKey: NKZSLLXKWAPBIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7088184
• LogD (pH = 7.4): 2.8167994
• Log P: 2.818419
• 摩尔折射率: 105.4254 cm^3
• 极化性: 39.95118 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.91
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6