5-(2,4-difluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 506300
• 分子式: C22H17F2N3O3
• 平均质量: 409.3854864
• 单一同位素质量: 409.12379786
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C22H17F2N3O3/c1-27(12-15-4-2-3-14-11-25-8-7-18(14)15)22(28)20-10-17(30-26-20)13-29-21-6-5-16(23)9-19(21)24/h2-11H,12-13H2,1H3
• InChIKey: XLHMEUMRGVYYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(5-isoquinolinylmethyl)-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): 3.1805615
• LogD (pH = 7.4): 3.2884994
• Log P: 3.2901182
• 摩尔折射率: 106.2918 cm^3
• 极化性: 40.504 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.83
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6