{2-[(2,1,3-benzoxadiazol-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine

• ChemBase编号: 515697
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(non1)ccc(c2)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C16H20N4OS/c1-19(2)6-7-20(11-14-5-8-22-12-14)10-13-3-4-15-16(9-13)18-21-17-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3
• InChIKey: CLHLNAFABNFWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl}dimethylamine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N',N'-dimethyl-N-(3-thienylmethyl)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): -0.5382582
• LogD (pH = 7.4): 1.0314767
• Log P: 2.788225
• 摩尔折射率: 90.415 cm^3
• 极化性: 35.31051 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: 3.41
• LOG S: -3.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7