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

• ChemBase编号: 580116
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2c(n1C)c(C)ccc2)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)17-19-15(20-24-17)10-21(4)18(23)14-9-13-8-6-7-12(3)16(13)22(14)5/h6-9,11H,10H2,1-5H3
• InChIKey: CKLQHASEEKLCGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,7-trimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,7-trimethylindole-2-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.362561
• LogD (pH = 7.4): 3.3625612
• Log P: 3.3625612
• 摩尔折射率: 94.2132 cm^3
• 极化性: 35.721523 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4