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

• ChemBase编号: 768291
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCc1noc(n1)CN(C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C)CC
• InChI: InChI=1S/C20H26N4O2/c1-6-17-22-18(26-23-17)11-24(7-2)19(25)10-15-14(5)21-20-13(4)8-12(3)9-16(15)20/h8-9,21H,6-7,10-11H2,1-5H3
• InChIKey: OBWLDGOKBOGXBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.857044
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.797289
• LogD (pH = 7.4): 3.797289
• Log P: 3.797289
• 摩尔折射率: 103.8554 cm^3
• 极化性: 39.53471 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: 2.77
• LOG S: -4.15
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6