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

• ChemBase编号: 666733
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCc1n(c(nc1)SC)C)cc2)C)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C17H21N5O3S/c1-10-15(23)22(3)13-7-11(5-6-14(13)25-10)20-16(24)18-8-12-9-19-17(26-4)21(12)2/h5-7,9-10H,8H2,1-4H3,(H2,18,20,24)
• InChIKey: OQWQDLOTVHLPRQ-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-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.813599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2827511
• LogD (pH = 7.4): 1.3760725
• Log P: 1.3774326
• 摩尔折射率: 101.4451 cm^3
• 极化性: 37.978382 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -3.08
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4