N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]ethanediamide

• ChemBase编号: 565946
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C(=O)N)C)c1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)C(=O)N)c2c(c1)c(C)c([nH]2)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-11-8-14(10-21-19(24)18(20)23)17-15(9-11)12(2)16(22-17)13-6-4-3-5-7-13/h3-9,22H,10H2,1-2H3,(H2,20,23)(H,21,24)
• InChIKey: KNSCLMAALSHXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]ethanediamide
• IUPAC传统名: N'-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]ethanediamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 12.966105
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7633436
• LogD (pH = 7.4): 2.7633426
• Log P: 2.7633436
• 摩尔折射率: 93.7749 cm^3
• 极化性: 37.980175 Å^3
• 极化表面积: 87.98 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: 2
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.02
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 4