(2-methoxyethyl)[(4-methylphenyl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 499698
• 分子式: C20H27NO2S
• 平均质量: 345.49888
• 单一同位素质量: 345.17625011
• SMILES: s1c(ccc1CN(Cc1ccc(cc1)C)CCOC)C1OCCC1
• Canonical SMILES: COCCN(Cc1ccc(s1)C1CCCO1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H27NO2S/c1-16-5-7-17(8-6-16)14-21(11-13-22-2)15-18-9-10-20(24-18)19-4-3-12-23-19/h5-10,19H,3-4,11-15H2,1-2H3
• InChIKey: IWJMUOXEGGSOQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(4-methylphenyl)methyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: (2-methoxyethyl)(4-methylbenzyl){[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8423473
• LogD (pH = 7.4): 3.616429
• Log P: 4.4922237
• 摩尔折射率: 100.7503 cm^3
• 极化性: 39.088997 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.03
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 8