methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 466513
• 分子式: C15H20N2O2S
• 平均质量: 292.3965
• 单一同位素质量: 292.12454889
• SMILES: c1(oc(cc1)CN(Cc1nccs1)C)C1OCCCC1
• Canonical SMILES: CN(Cc1nccs1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C15H20N2O2S/c1-17(11-15-16-7-9-20-15)10-12-5-6-14(19-12)13-4-2-3-8-18-13/h5-7,9,13H,2-4,8,10-11H2,1H3
• InChIKey: VLLIKDWPOQKMIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3445263
• LogD (pH = 7.4): 2.1096263
• Log P: 2.1372325
• 摩尔折射率: 79.3964 cm^3
• 极化性: 30.788933 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -2.77
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5