({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 784733
• 分子式: C14H24N2O2S
• 平均质量: 284.41756
• 单一同位素质量: 284.15584902
• SMILES: c1(cc(sc1)CN(CC1OCCOC1)C)CN(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)CC1OCCOC1
• InChI: InChI=1S/C14H24N2O2S/c1-15(2)7-12-6-14(19-11-12)9-16(3)8-13-10-17-4-5-18-13/h6,11,13H,4-5,7-10H2,1-3H3
• InChIKey: NIORBSCNFUKQSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5830157
• LogD (pH = 7.4): -0.086364195
• Log P: 1.5632118
• 摩尔折射率: 79.8215 cm^3
• 极化性: 31.100164 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.27
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6