N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 316375
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Cc1c(C)[nH]c2c1cccc2F)C(C)C
• InChI: InChI=1S/C19H23FN4O2/c1-5-16-22-23-17(26-16)10-24(11(2)3)18(25)9-14-12(4)21-19-13(14)7-6-8-15(19)20/h6-8,11,21H,5,9-10H2,1-4H3
• InChIKey: KUZYWZMBPLCHGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-isopropylacetamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0684917
• LogD (pH = 7.4): 2.0684917
• Log P: 2.0684917
• 摩尔折射率: 98.534 cm^3
• 极化性: 37.525383 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.96
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6