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

• ChemBase编号: 749806
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H22N4O/c1-11-4-5-12(2)18-17(11)15(13(3)22-18)8-16(23)20-7-6-14-9-19-10-21-14/h4-5,9-10,22H,6-8H2,1-3H3,(H,19,21)(H,20,23)
• InChIKey: IRKWGSQSUYUYET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101166
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.4882814
• LogD (pH = 7.4): 2.2253544
• Log P: 2.2773814
• 摩尔折射率: 92.1477 cm^3
• 极化性: 35.81245 Å^3
• 极化表面积: 73.57 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: 2
• 质子供体: 3
• Log P: 1.64
• LOG S: -2.86
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 5