5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 593274
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: [n+]1(c2c(no1)cc(C(=O)NCC(c1c(ccs1)C)N(C)C)cc2)[O-]
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccc2c(c1)no[n+]2[O-])C
• InChI: InChI=1S/C16H18N4O3S/c1-10-6-7-24-15(10)14(19(2)3)9-17-16(21)11-4-5-13-12(8-11)18-23-20(13)22/h4-8,14H,9H2,1-3H3,(H,17,21)
• InChIKey: DOQQHVRRRWGMCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]carbamoyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2,1,3-benzoxadiazole-5-carboxamide 1-oxide

理论计算性质

JChem

• Acid pKa: 14.063607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.468904
• LogD (pH = 7.4): 0.3403876
• Log P: 1.2635
• 摩尔折射率: 114.1454 cm^3
• 极化性: 35.21834 Å^3
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.53
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5