[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 643304
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(oc(cc1)CN(Cc1sc(cc1)C)Cc1ccncc1)C1OCCCC1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccncc1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C22H26N2O2S/c1-17-5-7-20(27-17)16-24(14-18-9-11-23-12-10-18)15-19-6-8-22(26-19)21-4-2-3-13-25-21/h5-12,21H,2-4,13-16H2,1H3
• InChIKey: WFCZSDMZYOIIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.431888
• LogD (pH = 7.4): 4.089321
• Log P: 4.470816
• 摩尔折射率: 109.2629 cm^3
• 极化性: 42.101505 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: 3.61
• LOG S: -2.76
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7