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

• ChemBase编号: 666054
• 分子式: C15H17N5O3S2
• 平均质量: 379.45718
• 单一同位素质量: 379.07728143
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O3S2/c1-9-19-20-15(25-9)24-6-2-5-16-14(22)17-10-3-4-11-12(7-10)23-8-13(21)18-11/h3-4,7H,2,5-6,8H2,1H3,(H,18,21)(H2,16,17,22)
• InChIKey: XEBDFAFGLCORIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8509327
• LogD (pH = 7.4): 0.85091287
• Log P: 0.85093546
• 摩尔折射率: 100.2692 cm^3
• 极化性: 36.33323 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.79
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6