({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 348809
• 分子式: C16H28N2OS
• 平均质量: 296.47132
• 单一同位素质量: 296.19223453
• SMILES: c1(cc(sc1)CN(CC1OCCCC1)CC)CN(C)C
• Canonical SMILES: CCN(Cc1scc(c1)CN(C)C)CC1CCCCO1
• InChI: InChI=1S/C16H28N2OS/c1-4-18(11-15-7-5-6-8-19-15)12-16-9-14(13-20-16)10-17(2)3/h9,13,15H,4-8,10-12H2,1-3H3
• InChIKey: VOYKAMUZMJEBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(ethyl)(oxan-2-ylmethyl)amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)ethyl(tetrahydro-2H-pyran-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5553937
• LogD (pH = 7.4): 0.9061661
• Log P: 2.9888864
• 摩尔折射率: 87.6376 cm^3
• 极化性: 34.08964 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.55
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7