N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 731347
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-14(2)20-19(13)17(15(3)25-20)11-18(26)23-9-10-24-21(27)16-5-4-8-22-12-16/h4-8,12,25H,9-11H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: OFYGZCBTHMDFKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(pyridin-3-ylformamido)ethyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(2-{[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.820787
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0061572
• LogD (pH = 7.4): 2.0111935
• Log P: 2.0112584
• 摩尔折射率: 106.3103 cm^3
• 极化性: 40.923042 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6