(1H-indol-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 744817
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: c12c([nH]cc1)ccc(c2)CN(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(Cc1cccs1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H20N2OS/c1-20-9-8-19(13-16-3-2-10-21-16)12-14-4-5-17-15(11-14)6-7-18-17/h2-7,10-11,18H,8-9,12-13H2,1H3
• InChIKey: GUOQAAYBYYRIKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: (1H-indol-5-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
• 别名: (1H-indol-5-ylmethyl)(2-methoxyethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8001286
• LogD (pH = 7.4): 2.5635853
• Log P: 3.6037836
• 摩尔折射率: 88.2332 cm^3
• 极化性: 35.225895 Å^3
• 极化表面积: 28.26 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: 1
• Log P: 3.43
• LOG S: -3.32
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 7