5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 784713
• 分子式: C21H19ClFN3O3
• 平均质量: 415.8452632
• 单一同位素质量: 415.10989738
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCc1cc2c(N(CC2)C)cc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCc1ccc2c(c1)CCN2C
• InChI: InChI=1S/C21H19ClFN3O3/c1-26-7-6-14-8-13(2-4-19(14)26)11-24-21(27)18-10-16(29-25-18)12-28-20-5-3-15(23)9-17(20)22/h2-5,8-10H,6-7,11-12H2,1H3,(H,24,27)
• InChIKey: IQLVAAVWNXXODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1-methyl-2,3-dihydro-1H-indol-5-yl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.210605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8872766
• LogD (pH = 7.4): 3.9036937
• Log P: 3.903913
• 摩尔折射率: 109.4284 cm^3
• 极化性: 40.202164 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 4.54
• LOG S: -5.72
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6