(oxolan-3-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 660325
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(cscc1)CN(Cc1cnccc1)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C16H20N2OS/c1-2-14(8-17-5-1)9-18(10-15-3-6-19-12-15)11-16-4-7-20-13-16/h1-2,4-5,7-8,13,15H,3,6,9-12H2
• InChIKey: HAUNYQXLOZOHHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (oxolan-3-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (oxolan-3-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (pyridin-3-ylmethyl)(tetrahydrofuran-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71510255
• LogD (pH = 7.4): 1.0222656
• Log P: 2.2206602
• 摩尔折射率: 82.7559 cm^3
• 极化性: 32.045822 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: 2.25
• LOG S: -0.91
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6