5-(2-chloro-4-fluorophenoxymethyl)-N-(2,3-dihydro-1H-inden-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 700325
• 分子式: C20H16ClFN2O3
• 平均质量: 386.8040432
• 单一同位素质量: 386.08334828
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H16ClFN2O3/c21-17-9-14(22)5-6-19(17)26-11-16-10-18(24-27-16)20(25)23-15-7-12-3-1-2-4-13(12)8-15/h1-6,9-10,15H,7-8,11H2,(H,23,25)
• InChIKey: URLPUDVJURRBBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.294063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.144297
• LogD (pH = 7.4): 4.1442924
• Log P: 4.1442976
• 摩尔折射率: 99.425 cm^3
• 极化性: 37.287674 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.72
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 5