3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 378391
• 分子式: C15H17ClN4O5
• 平均质量: 368.77228
• 单一同位素质量: 368.08874734
• SMILES: c12c(OCC(=O)N1)c(cc(c2)NC(=O)NCCN1C(=O)OCCC1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)c2c(c1)NC(=O)CO2)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H17ClN4O5/c16-10-6-9(7-11-13(10)25-8-12(21)19-11)18-14(22)17-2-4-20-3-1-5-24-15(20)23/h6-7H,1-5,8H2,(H,19,21)(H2,17,18,22)
• InChIKey: NJTJCIHDZVYRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 3-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.3577795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.23976374
• LogD (pH = 7.4): 0.23971882
• Log P: 0.2397643
• 摩尔折射率: 90.8766 cm^3
• 极化性: 33.681225 Å^3
• 极化表面积: 109.0 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: 5
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.89
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4