{2-[(2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine

• ChemBase编号: 610943
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12c(CN(Cc3sc(cc3)C)CCN(C)C)cccc1non2
• Canonical SMILES: CN(CCN(Cc1cccc2c1non2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H22N4OS/c1-13-7-8-15(23-13)12-21(10-9-20(2)3)11-14-5-4-6-16-17(14)19-22-18-16/h4-8H,9-12H2,1-3H3
• InChIKey: VOJYFYUMTJJCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(2,1,3-benzoxadiazol-4-ylmethyl)[(5-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(2,1,3-benzoxadiazol-4-ylmethyl)-N',N'-dimethyl-N-[(5-methyl-2-thienyl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08817169
• LogD (pH = 7.4): 1.6870953
• Log P: 3.566525
• 摩尔折射率: 95.2554 cm^3
• 极化性: 37.07636 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.94
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7