N,3,5-trimethyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 837574
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1nc(no1)CCC)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)C
• InChI: InChI=1S/C18H22N4O2/c1-5-6-15-20-16(24-21-15)10-22(4)18(23)17-12(3)13-9-11(2)7-8-14(13)19-17/h7-9,19H,5-6,10H2,1-4H3
• InChIKey: ODJGOAXTYLLDCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide
• 别名: N,3,5-trimethyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.741708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5103588
• LogD (pH = 7.4): 3.5103586
• Log P: 3.5103588
• 摩尔折射率: 94.3842 cm^3
• 极化性: 35.723705 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.03
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5