N-[4-fluoro-3-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 826856
• 分子式: C15H19FN4O4
• 平均质量: 338.3341632
• 单一同位素质量: 338.13903333
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(NC(=O)C)ccc2F)CCCO1
• Canonical SMILES: O=C(Nc1cc(ccc1F)NC(=O)C)NCCN1CCCOC1=O
• InChI: InChI=1S/C15H19FN4O4/c1-10(21)18-11-3-4-12(16)13(9-11)19-14(22)17-5-7-20-6-2-8-24-15(20)23/h3-4,9H,2,5-8H2,1H3,(H,18,21)(H2,17,19,22)
• InChIKey: OATKQURLNXHXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-[4-fluoro-3-({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-{4-fluoro-3-[({[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}carbonyl)amino]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.407133
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.2347633
• LogD (pH = 7.4): 0.23472323
• Log P: 0.23476382
• 摩尔折射率: 86.3841 cm^3
• 极化性: 31.458487 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 0.91
• LOG S: -2.44
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5