(1H-indol-5-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 789903
• 分子式: C20H24N2O
• 平均质量: 308.41736
• 单一同位素质量: 308.1888634
• SMILES: c12c([nH]cc1)ccc(c2)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1ccc2c(c1)cc[nH]2)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O/c1-16-3-5-17(6-4-16)14-22(11-12-23-2)15-18-7-8-20-19(13-18)9-10-21-20/h3-10,13,21H,11-12,14-15H2,1-2H3
• InChIKey: ARJOLGUZESAYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-5-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: (1H-indol-5-ylmethyl)(2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: (1H-indol-5-ylmethyl)(2-methoxyethyl)(4-methylbenzyl)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): 1.2413721
• LogD (pH = 7.4): 2.9697309
• Log P: 4.204324
• 摩尔折射率: 96.3845 cm^3
• 极化性: 38.421387 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: 4.29
• LOG S: -4.1
• 极化表面积: 28.26 Å^2
• 可自由旋转的化学键: 7