1-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 836854
• 分子式: C16H21NOS2
• 平均质量: 307.47404
• 单一同位素质量: 307.1064563
• SMILES: c1(scc(c1)CN(Cc1cscc1)C(CC)C)C(=O)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C16H21NOS2/c1-4-12(2)17(8-14-5-6-19-10-14)9-15-7-16(13(3)18)20-11-15/h5-7,10-12H,4,8-9H2,1-3H3
• InChIKey: LRQJFRBSUAIIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[sec-butyl(3-thienylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913741
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.031458
• LogD (pH = 7.4): 3.7286053
• Log P: 4.185992
• 摩尔折射率: 87.3032 cm^3
• 极化性: 33.541786 Å^3
• 极化表面积: 20.31 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: 0
• Log P: 3.97
• LOG S: -3.83
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7