1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 345011
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2C(=O)OCCC2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C14H20N4O5S/c1-24(21,22)17-12-5-2-4-11(10-12)16-13(19)15-6-8-18-7-3-9-23-14(18)20/h2,4-5,10,17H,3,6-9H2,1H3,(H2,15,16,19)
• InChIKey: HLUWEWBMLKANPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-(3-methanesulfonamidophenyl)-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-{3-[({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.482442
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7725494
• LogD (pH = 7.4): -0.7756772
• Log P: -0.77250934
• 摩尔折射率: 87.9879 cm^3
• 极化性: 34.02529 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: 0.48
• LOG S: -2.21
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5