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

• ChemBase编号: 613126
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCC(c1c(ccs1)C)N(C)C)c2
• Canonical SMILES: CN(C(c1sccc1C)CNC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-6-7-24-15(10)14(21(2)3)9-18-16(22)11-4-5-12-13(8-11)20-17(23)19-12/h4-8,14H,9H2,1-3H3,(H,18,22)(H2,19,20,23)
• InChIKey: DYKAUJUULGVKGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.509512
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.24658012
• LogD (pH = 7.4): 1.5263251
• Log P: 2.448913
• 摩尔折射率: 98.2029 cm^3
• 极化性: 35.51255 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 80.99 Å^2
• 可自由旋转的化学键: 5