3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase编号: 459809
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NCCSc1n(ccn1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)n2C)NCCSc1nccn1C
• InChI: InChI=1S/C16H20N6O2S/c1-20-8-6-18-15(20)25-9-7-17-14(23)19-11-4-5-12-13(10-11)22(3)16(24)21(12)2/h4-6,8,10H,7,9H2,1-3H3,(H2,17,19,23)
• InChIKey: OSCVEOAIRHSIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.397633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1453189
• LogD (pH = 7.4): 1.3200709
• Log P: 1.3229576
• 摩尔折射率: 99.0389 cm^3
• 极化性: 36.578865 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 1.86
• LOG S: -3.42
• 极化表面积: 85.88 Å^2
• 可自由旋转的化学键: 5