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

• ChemBase编号: 557430
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C20H24N4O3/c1-11-9-12(2)17-14(10-11)13(3)18(23-17)19(25)21-7-6-16-22-20(27-24-16)15-5-4-8-26-15/h9-10,15,23H,4-8H2,1-3H3,(H,21,25)
• InChIKey: KNGBLMIFFGAKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.09527
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2163653
• LogD (pH = 7.4): 3.2163653
• Log P: 3.2163656
• 摩尔折射率: 103.7399 cm^3
• 极化性: 39.378433 Å^3
• 极化表面积: 93.04 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: 2
• Log P: 2.73
• LOG S: -4.21
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5