N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 688988
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: [nH]1c2c(c(c1C)CCNC(=O)Cc1onc(c1)C)cc(cc2F)F
• Canonical SMILES: O=C(Cc1onc(c1)C)NCCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C17H17F2N3O2/c1-9-5-12(24-22-9)8-16(23)20-4-3-13-10(2)21-17-14(13)6-11(18)7-15(17)19/h5-7,21H,3-4,8H2,1-2H3,(H,20,23)
• InChIKey: JHJLZGFUMDNQMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-2-(3-methyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8642845
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0405009
• LogD (pH = 7.4): 2.0405056
• Log P: 2.0405056
• 摩尔折射率: 86.0321 cm^3
• 极化性: 32.587414 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -5.12
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 5