N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 694065
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: [nH]1c(c(c2c1ccc(c2)Cl)CCNC(=O)Cn1c(ncc1)C)C
• Canonical SMILES: O=C(Cn1ccnc1C)NCCc1c(C)[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C17H19ClN4O/c1-11-14(15-9-13(18)3-4-16(15)21-11)5-6-20-17(23)10-22-8-7-19-12(22)2/h3-4,7-9,21H,5-6,10H2,1-2H3,(H,20,23)
• InChIKey: JLFFMWLQNNCTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2-methylimidazol-1-yl)acetamide
• 别名: N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(2-methyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.763702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0083958
• LogD (pH = 7.4): 1.7933224
• Log P: 2.0117357
• 摩尔折射率: 91.5623 cm^3
• 极化性: 35.89731 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.09
• LOG S: -3.4
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5