N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide

• ChemBase编号: 752283
• 分子式: C17H17FN2O3
• 平均质量: 316.3268832
• 单一同位素质量: 316.12232063
• SMILES: c1(oc2c(c1C)cccc2F)C(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)c1oc2c(c1C)cccc2F)Cc1c(C)noc1C
• InChI: InChI=1S/C17H17FN2O3/c1-9-12-6-5-7-14(18)16(12)22-15(9)17(21)20(4)8-13-10(2)19-23-11(13)3/h5-7H,8H2,1-4H3
• InChIKey: FKLUXUWBITXYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-7-fluoro-N,3-dimethyl-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4263935
• LogD (pH = 7.4): 2.4264355
• Log P: 2.4264362
• 摩尔折射率: 84.7018 cm^3
• 极化性: 31.792997 Å^3
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.87
• 极化表面积: 59.48 Å^2
• 可自由旋转的化学键: 3