(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 855931
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: N(Cc1sccc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1cccs1)Cc1ccncc1
• InChI: InChI=1S/C16H20N2OS/c1-3-15(19-9-1)12-18(13-16-4-2-10-20-16)11-14-5-7-17-8-6-14/h2,4-8,10,15H,1,3,9,11-13H2
• InChIKey: PUFHXANHWKSQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: (oxolan-2-ylmethyl)(pyridin-4-ylmethyl)(thiophen-2-ylmethyl)amine
• 别名: (pyridin-4-ylmethyl)(tetrahydrofuran-2-ylmethyl)(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2985742
• LogD (pH = 7.4): 2.062362
• Log P: 2.7529137
• 摩尔折射率: 82.201 cm^3
• 极化性: 32.048225 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -0.83
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6