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

• ChemBase编号: 515868
• 分子式: C15H19N7O3S
• 平均质量: 377.42146
• 单一同位素质量: 377.1270085
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCCSc1n(nnn1)C)cc2)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)N(C)C(=O)C(O2)C)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N7O3S/c1-9-13(23)21(2)11-8-10(4-5-12(11)25-9)17-14(24)16-6-7-26-15-18-19-20-22(15)3/h4-5,8-9H,6-7H2,1-3H3,(H2,16,17,24)
• InChIKey: PCLACBVXLQXWHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.854744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5492536
• LogD (pH = 7.4): 0.54925346
• Log P: 0.54925364
• 摩尔折射率: 110.8723 cm^3
• 极化性: 36.32385 Å^3
• 极化表面积: 114.27 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: 1.05
• LOG S: -2.85
• 极化表面积: 114.27 Å^2
• 可自由旋转的化学键: 5