[(1-ethyl-1H-indol-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 611537
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c12ccn(c1cccc2CN(CCCc1n(ccn1)C)C)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN(CCCc1nccn1C)C
• InChI: InChI=1S/C19H26N4/c1-4-23-13-10-17-16(7-5-8-18(17)23)15-21(2)12-6-9-19-20-11-14-22(19)3/h5,7-8,10-11,13-14H,4,6,9,12,15H2,1-3H3
• InChIKey: ZTKFAZCDBYHURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-indol-4-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(1-ethylindol-4-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(1-ethyl-1H-indol-4-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3077987
• LogD (pH = 7.4): 0.4790343
• Log P: 3.0224082
• 摩尔折射率: 96.578 cm^3
• 极化性: 38.026867 Å^3
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.03
• 极化表面积: 25.99 Å^2
• 可自由旋转的化学键: 7