N-ethyl-7-fluoro-3-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 723355
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1C)cccc2F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23FN4O2/c1-5-24(10-15-21-16(26-23-15)9-11(2)3)19(25)17-12(4)13-7-6-8-14(20)18(13)22-17/h6-8,11,22H,5,9-10H2,1-4H3
• InChIKey: USTDCTSEXIVVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-7-fluoro-3-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-ethyl-7-fluoro-3-methyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-ethyl-7-fluoro-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.821648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8152373
• LogD (pH = 7.4): 3.8152235
• Log P: 3.8152375
• 摩尔折射率: 98.8566 cm^3
• 极化性: 37.325294 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: 2.14
• LOG S: -3.64
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6