N-[(5-fluoro-1H-indol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 624615
• 分子式: C15H15FN4O3
• 平均质量: 318.3030032
• 单一同位素质量: 318.11281858
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C15H15FN4O3/c1-20(15(21)14-19-18-13(23-14)8-22-2)7-11-6-9-5-10(16)3-4-12(9)17-11/h3-6,17H,7-8H2,1-2H3
• InChIKey: YZVGRJXWEJNQRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46510422
• LogD (pH = 7.4): 0.46510422
• Log P: 0.46510422
• 摩尔折射率: 82.0197 cm^3
• 极化性: 30.868008 Å^3
• 极化表面积: 84.25 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: 1
• Log P: 0.85
• LOG S: -2.24
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5