N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-difluoro-3-methoxy-N-methylbenzamide

• ChemBase编号: 566960
• 分子式: C15H15F2N3O3
• 平均质量: 323.2947064
• 单一同位素质量: 323.1081478
• SMILES: c1(C(=O)N(Cc2nc(no2)C2CC2)C)c(c(c(cc1)F)OC)F
• Canonical SMILES: COc1c(F)ccc(c1F)C(=O)N(Cc1onc(n1)C1CC1)C
• InChI: InChI=1S/C15H15F2N3O3/c1-20(7-11-18-14(19-23-11)8-3-4-8)15(21)9-5-6-10(16)13(22-2)12(9)17/h5-6,8H,3-4,7H2,1-2H3
• InChIKey: PIEOZFYRTLBDHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-difluoro-3-methoxy-N-methylbenzamide
• IUPAC传统名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-difluoro-3-methoxy-N-methylbenzamide
• 别名: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,4-difluoro-3-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.259764
• LogD (pH = 7.4): 2.259764
• Log P: 2.259764
• 摩尔折射率: 78.4051 cm^3
• 极化性: 28.39298 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.95
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5