3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase编号: 402156
• 分子式: C15H18N6O3S
• 平均质量: 362.40682
• 单一同位素质量: 362.11610947
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc2c(N(C(=O)CO2)C)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H18N6O3S/c1-9-17-15(20-19-9)25-6-5-16-14(23)18-10-3-4-11-12(7-10)24-8-13(22)21(11)2/h3-4,7H,5-6,8H2,1-2H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: PDEJEAOHYNUKIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0143183
• LogD (pH = 7.4): 0.9708363
• Log P: 1.0149183
• 摩尔折射率: 96.3877 cm^3
• 极化性: 35.30791 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.8
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5