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

• ChemBase编号: 754461
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: N1(C(=O)C(Oc2c1cc(NC(=O)NCc1nc(no1)CSC)cc2)C)C
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1ccc2c(c1)N(C)C(=O)C(O2)C
• InChI: InChI=1S/C16H19N5O4S/c1-9-15(22)21(2)11-6-10(4-5-12(11)24-9)18-16(23)17-7-14-19-13(8-26-3)20-25-14/h4-6,9H,7-8H2,1-3H3,(H2,17,18,23)
• InChIKey: JFRJKSKCEJGYSO-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-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.796022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2599704
• LogD (pH = 7.4): 1.2599703
• Log P: 1.2599704
• 摩尔折射率: 98.5316 cm^3
• 极化性: 36.425392 Å^3
• 极化表面积: 109.59 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: 109.59 Å^2
• 可自由旋转的化学键: 5