1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 604774
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c12oc(=O)cc(c1ccc(c2)NC(=O)NCCN1C(=O)OCCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)cc2C)NCCN1CCCOC1=O
• InChI: InChI=1S/C17H19N3O5/c1-11-9-15(21)25-14-10-12(3-4-13(11)14)19-16(22)18-5-7-20-6-2-8-24-17(20)23/h3-4,9-10H,2,5-8H2,1H3,(H2,18,19,22)
• InChIKey: JIDJMFPWZMCNDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-oxo-2H-chromen-7-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-methyl-2-oxochromen-7-yl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-(4-methyl-2-oxo-2H-chromen-7-yl)-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.197919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9638599
• LogD (pH = 7.4): 0.96385926
• Log P: 0.9638599
• 摩尔折射率: 91.0773 cm^3
• 极化性: 34.02148 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 1.75
• LOG S: -3.21
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4