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

• ChemBase编号: 334497
• 分子式: C17H24N2OS2
• 平均质量: 336.51526
• 单一同位素质量: 336.1330054
• SMILES: s1c(ccc1CN(CCc1c(ncs1)C)C)C1OCCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCCO1)CCc1scnc1C
• InChI: InChI=1S/C17H24N2OS2/c1-13-16(21-12-18-13)8-9-19(2)11-14-6-7-17(22-14)15-5-3-4-10-20-15/h6-7,12,15H,3-5,8-11H2,1-2H3
• InChIKey: LUUAEGMCBUSCML-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-(oxan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]{[5-(oxan-2-yl)thiophen-2-yl]methyl}amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-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): 0.5979142
• LogD (pH = 7.4): 2.27522
• Log P: 3.68161
• 摩尔折射率: 93.716 cm^3
• 极化性: 36.090546 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: 2.97
• LOG S: -3.18
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6