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

• ChemBase编号: 551865
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c12c(non1)ccc(c2)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1ccc2c(c1)non2)C
• InChI: InChI=1S/C17H22N4OS/c1-13-6-9-23-17(13)12-21(8-7-20(2)3)11-14-4-5-15-16(10-14)19-22-18-15/h4-6,9-10H,7-8,11-12H2,1-3H3
• InChIKey: HKXKXOJGRBZTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• IUPAC传统名: {2-[(2,1,3-benzoxadiazol-5-ylmethyl)[(3-methylthiophen-2-yl)methyl]amino]ethyl}dimethylamine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-N',N'-dimethyl-N-[(3-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): 0.0035190645
• LogD (pH = 7.4): 1.5989268
• Log P: 3.4340856
• 摩尔折射率: 95.2403 cm^3
• 极化性: 37.07168 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: 3.86
• LOG S: -3.9
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7