[(2-methoxyphenyl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase编号: 702582
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(c(ccs1)C)CN(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(Cc1sccc1C)Cc1cccnc1
• InChI: InChI=1S/C20H22N2OS/c1-16-9-11-24-20(16)15-22(13-17-6-5-10-21-12-17)14-18-7-3-4-8-19(18)23-2/h3-12H,13-15H2,1-2H3
• InChIKey: DTLNTKYWJIHQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxyphenyl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(2-methoxyphenyl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: (2-methoxybenzyl)[(3-methyl-2-thienyl)methyl](pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3706791
• LogD (pH = 7.4): 4.029434
• Log P: 4.414548
• 摩尔折射率: 100.0633 cm^3
• 极化性: 38.598083 Å^3
• 极化表面积: 25.36 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: 0
• Log P: 3.93
• LOG S: -2.71
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 7