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

• ChemBase编号: 488794
• 分子式: C13H19NOS2
• 平均质量: 269.42606
• 单一同位素质量: 269.09080623
• SMILES: c1(scc(c1)CN(C1CCSCC1)C)C(=O)C
• Canonical SMILES: CN(C1CCSCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NOS2/c1-10(15)13-7-11(9-17-13)8-14(2)12-3-5-16-6-4-12/h7,9,12H,3-6,8H2,1-2H3
• InChIKey: ACWQQVZAMSLPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[methyl(thian-4-yl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[methyl(thian-4-yl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.2713805
• LogD (pH = 7.4): 1.4970323
• Log P: 2.2378316
• 摩尔折射率: 76.3465 cm^3
• 极化性: 29.475235 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -1.95
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4