{[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 487104
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(oc(cc1)CN(Cc1cscc1)Cc1cnccc1)C1OCCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc(o1)C1CCCCO1)Cc1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-2-10-24-20(5-1)21-7-6-19(25-21)15-23(14-18-8-11-26-16-18)13-17-4-3-9-22-12-17/h3-4,6-9,11-12,16,20H,1-2,5,10,13-15H2
• InChIKey: MSWLTVBUGWJMOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (pyridin-3-ylmethyl){[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}(3-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.103934
• LogD (pH = 7.4): 3.5220687
• Log P: 3.692516
• 摩尔折射率: 104.4225 cm^3
• 极化性: 40.338043 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.23
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7