N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 533882
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C20H26N4O/c1-5-16(11-24-9-8-21-12-24)23-18(25)10-17-15(4)22-20-14(3)7-6-13(2)19(17)20/h6-9,12,16,22H,5,10-11H2,1-4H3,(H,23,25)
• InChIKey: LPLMETXJPPWURH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.766522
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.667453
• LogD (pH = 7.4): 3.131822
• Log P: 3.198918
• 摩尔折射率: 101.2864 cm^3
• 极化性: 39.5033 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6