dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine

• ChemBase编号: 374644
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: c1(oc(cc1)CN(Cc1sc(cc1)C)CCN(C)C)C1OCCCC1
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C20H30N2O2S/c1-16-7-9-18(25-16)15-22(12-11-21(2)3)14-17-8-10-20(24-17)19-6-4-5-13-23-19/h7-10,19H,4-6,11-15H2,1-3H3
• InChIKey: JCAOKGCNLNZNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6584544
• LogD (pH = 7.4): 2.2274523
• Log P: 3.98266
• 摩尔折射率: 104.8263 cm^3
• 极化性: 40.46076 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -4.11
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 8