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

• ChemBase编号: 770558
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-14-10-11-15(2)21-20(14)16(3)22(24-21)23(27)26(4)13-18-12-19(28-25-18)17-8-6-5-7-9-17/h5-12,24H,13H2,1-4H3
• InChIKey: IKKGWGUZDHSBCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.197258
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.5679817
• LogD (pH = 7.4): 4.567982
• Log P: 4.567982
• 摩尔折射率: 111.5635 cm^3
• 极化性: 43.9237 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: 2.92
• LOG S: -4.41
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4