[2-(5-methoxy-7-methyl-1H-indol-3-yl)ethyl]dimethylamine

• ChemBase编号: 125496
• 分子式: C14H20N2O
• 平均质量: 232.3214
• 单一同位素质量: 232.15756327
• SMILES: Cc1c2[nH]cc(CCN(C)C)c2cc(OC)c1
• Canonical SMILES: COc1cc(C)c2c(c1)c(CCN(C)C)c[nH]2
• InChI: InChI=1S/C14H20N2O/c1-10-7-12(17-4)8-13-11(5-6-16(2)3)9-15-14(10)13/h7-9,15H,5-6H2,1-4H3
• InChIKey: YGAOMGVUIWNFMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(5-methoxy-7-methyl-1H-indol-3-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(5-methoxy-7-methyl-1H-indol-3-yl)ethyl]dimethylamine
• 别名: 5-Methoxy-7,N,N-trimethyltryptamine

登记号

• CAS号: 61018-77-7
• PubChem SID: 162219846
• PubChem CID: 12338919
• CHEMBL: 20243
• Chemspider ID: 10578304
• 维基百科标题: 5-Methoxy-7,N,N-trimethyltryptamine

理论计算性质

• Acid pKa: 17.773521
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.75154626
• LogD (pH = 7.4): 0.4495689
• Log P: 2.657816
• 摩尔折射率: 71.9466 cm^3
• 极化性: 28.684929 Å^3
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true