2-{[(3-methylthiophen-2-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol

• ChemBase编号: 634437
• 分子式: C15H21NOS2
• 平均质量: 295.46334
• 单一同位素质量: 295.1064563
• SMILES: c1(c(ccs1)C)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1sccc1C)Cc1ccsc1)CO
• InChI: InChI=1S/C15H21NOS2/c1-3-14(10-17)16(8-13-5-6-18-11-13)9-15-12(2)4-7-19-15/h4-7,11,14,17H,3,8-10H2,1-2H3
• InChIKey: WLZWOGXWZWZGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylthiophen-2-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• IUPAC传统名: 2-{[(3-methylthiophen-2-yl)methyl](thiophen-3-ylmethyl)amino}butan-1-ol
• 别名: 2-[[(3-methyl-2-thienyl)methyl](3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111895
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9207429
• LogD (pH = 7.4): 2.5375206
• Log P: 4.094856
• 摩尔折射率: 83.4853 cm^3
• 极化性: 32.169735 Å^3
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.55
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 7