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

• ChemBase编号: 321328
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1nc(no1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-12-7-8-13(2)18-17(12)14(3)19(24-18)21(27)26(4)11-16-23-20(25-28-16)15-6-5-9-22-10-15/h5-10,24H,11H2,1-4H3
• InChIKey: XGLBOHZLBRHYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.194348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.544753
• LogD (pH = 7.4): 3.5504558
• Log P: 3.550529
• 摩尔折射率: 118.8273 cm^3
• 极化性: 41.431114 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.07
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4