[(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase编号: 488358
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN(CCCc1n(ccn1)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN(CCCc1nccn1C)C
• InChI: InChI=1S/C19H26N4O/c1-14-16-12-15(24-4)7-8-17(16)21-18(14)13-22(2)10-5-6-19-20-9-11-23(19)3/h7-9,11-12,21H,5-6,10,13H2,1-4H3
• InChIKey: KNVKZYYQUWTFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC传统名: [(5-methoxy-3-methyl-1H-indol-2-yl)methyl](methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• 别名: N-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

理论计算性质

JChem

• Acid pKa: 17.042994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4609969
• LogD (pH = 7.4): 0.6553389
• Log P: 2.7176754
• 摩尔折射率: 98.3146 cm^3
• 极化性: 38.66591 Å^3
• 极化表面积: 46.08 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.67
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 7