N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 645866
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCN(C)C)c1cc2nc[nH]c2cc1
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(c1)nc[nH]2)Cc1sccc1C)C
• InChI: InChI=1S/C18H22N4OS/c1-13-6-9-24-17(13)11-22(8-7-21(2)3)18(23)14-4-5-15-16(10-14)20-12-19-15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,20)
• InChIKey: GCGZJWKLDSTVFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.745844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22103292
• LogD (pH = 7.4): 1.6271428
• Log P: 2.7269168
• 摩尔折射率: 98.4031 cm^3
• 极化性: 38.213684 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.15
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6