methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 656584
• 分子式: C16H22N2OS2
• 平均质量: 322.48868
• 单一同位素质量: 322.11735533
• SMILES: s1c(ccc1CN(CCc1c(ncs1)C)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)CCc1scnc1C
• InChI: InChI=1S/C16H22N2OS2/c1-12-15(20-11-17-12)7-8-18(2)10-13-5-6-16(21-13)14-4-3-9-19-14/h5-6,11,14H,3-4,7-10H2,1-2H3
• InChIKey: SOQYMHKAFLWDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15334892
• LogD (pH = 7.4): 1.8306564
• Log P: 3.2370412
• 摩尔折射率: 89.115 cm^3
• 极化性: 34.252472 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.59
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6