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

• ChemBase编号: 610015
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1(scc(c1)CN(CC1OCCOC1)C)C(=O)C
• Canonical SMILES: CN(Cc1csc(c1)C(=O)C)CC1COCCO1
• InChI: InChI=1S/C13H19NO3S/c1-10(15)13-5-11(9-18-13)6-14(2)7-12-8-16-3-4-17-12/h5,9,12H,3-4,6-8H2,1-2H3
• InChIKey: LLEVIKBEOMAKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.77
• LOG S: -0.81
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -0.17854121
• LogD (pH = 7.4): 1.0734868
• Log P: 1.1794626
• 摩尔折射率: 71.6816 cm^3
• 极化性: 27.83008 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.91377
• 质子受体: 4
• 质子供体: 0