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

• ChemBase编号: 734949
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]c2c(c1Cl)cccc2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H21ClN4O2/c1-4-23(10-14-21-15(25-22-14)9-11(2)3)18(24)17-16(19)12-7-5-6-8-13(12)20-17/h5-8,11,20H,4,9-10H2,1-3H3
• InChIKey: XVVOADNQPZKKJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.26952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7326474
• LogD (pH = 7.4): 3.7325976
• Log P: 3.7326481
• 摩尔折射率: 98.4038 cm^3
• 极化性: 37.79487 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: 2.73
• LOG S: -4.16
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6