({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 433723
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: c1(cc(sc1)CN(Cc1oc(cc1)C)C)CN(C)C
• Canonical SMILES: CN(Cc1scc(c1)CN(C)C)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N2OS/c1-12-5-6-14(18-12)9-17(4)10-15-7-13(11-19-15)8-16(2)3/h5-7,11H,8-10H2,1-4H3
• InChIKey: ZKLHXCUOUURIGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.1827228
• LogD (pH = 7.4): 1.2789466
• Log P: 2.7532017
• 摩尔折射率: 82.1865 cm^3
• 极化性: 31.295513 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.71
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6