1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 784688
• 分子式: C16H18N6O3S
• 平均质量: 374.41752
• 单一同位素质量: 374.11610947
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=C(Nc1cc2c(C)cc(=O)oc2cc1C)NCCSc1nnnn1C
• InChI: InChI=1S/C16H18N6O3S/c1-9-7-14(23)25-13-6-10(2)12(8-11(9)13)18-15(24)17-4-5-26-16-19-20-21-22(16)3/h6-8H,4-5H2,1-3H3,(H2,17,18,24)
• InChIKey: YRAHTNGXVJOHHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(4,7-dimethyl-2-oxochromen-6-yl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.98657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9579849
• LogD (pH = 7.4): 1.9579849
• Log P: 1.957985
• 摩尔折射率: 113.3092 cm^3
• 极化性: 36.744602 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 114.94 Å^2
• 可自由旋转的化学键: 5