3,5,7-trimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 596769
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C20H20N4O3/c1-12-4-13(2)18-17(5-12)14(3)19(23-18)20(25)24(6-15-8-26-10-21-15)7-16-9-27-11-22-16/h4-5,8-11,23H,6-7H2,1-3H3
• InChIKey: MTMRSJINJSQJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N,N-bis(1,3-oxazol-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3259363
• LogD (pH = 7.4): 2.3259382
• Log P: 2.3259382
• 摩尔折射率: 100.617 cm^3
• 极化性: 38.4897 Å^3
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.43
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5