5-(2,6-difluorophenoxymethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 846220
• 分子式: C21H18F2N2O4
• 平均质量: 400.3754264
• 单一同位素质量: 400.12346351
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1c(F)cccc1F)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C21H18F2N2O4/c22-16-6-3-7-17(23)20(16)28-12-14-10-18(25-29-14)21(26)24-11-19-15-5-2-1-4-13(15)8-9-27-19/h1-7,10,19H,8-9,11-12H2,(H,24,26)
• InChIKey: ZFEMJXCMKOJBLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.145493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.347318
• LogD (pH = 7.4): 3.347311
• Log P: 3.347318
• 摩尔折射率: 101.1251 cm^3
• 极化性: 37.580082 Å^3
• 极化表面积: 73.59 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: 1
• Log P: 3.14
• LOG S: -5.91
• 极化表面积: 73.59 Å^2
• 可自由旋转的化学键: 6