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

• ChemBase编号: 580899
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: c1(oc(cc1)CN(Cc1cscc1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(o1)C1CCCCO1)Cc1cscc1
• InChI: InChI=1S/C16H21NO2S/c1-17(10-13-7-9-20-12-13)11-14-5-6-16(19-14)15-4-2-3-8-18-15/h5-7,9,12,15H,2-4,8,10-11H2,1H3
• InChIKey: AKERJTRGWCDGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0463903
• LogD (pH = 7.4): 2.7386882
• Log P: 3.1857154
• 摩尔折射率: 81.9668 cm^3
• 极化性: 31.6475 Å^3
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -2.83
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 5