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

• ChemBase编号: 347767
• 分子式: C16H19N5O5
• 平均质量: 361.35256
• 单一同位素质量: 361.13861873
• SMILES: N1(c2cc(NC(=O)NCCOc3nonc3C)ccc2OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N5O5/c1-3-21-12-8-11(4-5-13(12)25-9-14(21)22)18-16(23)17-6-7-24-15-10(2)19-26-20-15/h4-5,8H,3,6-7,9H2,1-2H3,(H2,17,18,23)
• InChIKey: TVBWFGXOEPWCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• IUPAC传统名: 1-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• 别名: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.851093
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.06205145
• LogD (pH = 7.4): 0.062051304
• Log P: 0.06205145
• 摩尔折射率: 92.9538 cm^3
• 极化性: 34.027275 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.8
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6