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

• ChemBase编号: 834673
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CC(c1noc(c1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C)C
• InChI: InChI=1S/C20H25N3O2/c1-11(2)16-9-15(25-22-16)10-23(6)20(24)19-14(5)17-12(3)7-8-13(4)18(17)21-19/h7-9,11,21H,10H2,1-6H3
• InChIKey: HMDBCJAVGJMYRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.196599
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2141747
• LogD (pH = 7.4): 4.214177
• Log P: 4.2141776
• 摩尔折射率: 100.7424 cm^3
• 极化性: 38.363544 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.67
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4