N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 707161
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N(Cc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1cc2c([nH]1)ccc(c2)F)CC
• InChI: InChI=1S/C16H17FN4O3/c1-3-21(8-15-19-14(9-23-2)20-24-15)16(22)13-7-10-6-11(17)4-5-12(10)18-13/h4-7,18H,3,8-9H2,1-2H3
• InChIKey: KEXFRGZILSPWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-ethyl-5-fluoro-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7087208
• LogD (pH = 7.4): 1.708717
• Log P: 1.7087208
• 摩尔折射率: 86.4923 cm^3
• 极化性: 32.693027 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.389243
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 1.07
• LOG S: -2.54
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1