1-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 420802
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: N1(C(=O)C(Oc2c1ccc(c2)NC(=O)NCc1nnc(o1)CC)C)C
• Canonical SMILES: CCc1nnc(o1)CNC(=O)Nc1ccc2c(c1)OC(C(=O)N2C)C
• InChI: InChI=1S/C16H19N5O4/c1-4-13-19-20-14(25-13)8-17-16(23)18-10-5-6-11-12(7-10)24-9(2)15(22)21(11)3/h5-7,9H,4,8H2,1-3H3,(H2,17,18,23)
• InChIKey: DUFDSCFLWZYMOB-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-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 1-(2,4-dimethyl-3-oxo-2H-1,4-benzoxazin-7-yl)-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea
• 别名: N-(2,4-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N'-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.259079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.08203501
• LogD (pH = 7.4): -0.08203555
• Log P: -0.082034975
• 摩尔折射率: 90.8041 cm^3
• 极化性: 33.286694 Å^3
• 极化表面积: 109.59 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: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4