N-[(2-fluorophenyl)methyl]-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide

• ChemBase编号: 466440
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: C1(=O)N(CCCO1)CCNCC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(NCc1ccccc1F)CNCCN1CCCOC1=O
• InChI: InChI=1S/C15H20FN3O3/c16-13-5-2-1-4-12(13)10-18-14(20)11-17-6-8-19-7-3-9-22-15(19)21/h1-2,4-5,17H,3,6-11H2,(H,18,20)
• InChIKey: UESWEZQQXBLTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide
• 别名: N-(2-fluorobenzyl)-2-{[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.539338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1940234
• LogD (pH = 7.4): -0.46002403
• Log P: 0.32227814
• 摩尔折射率: 79.1362 cm^3
• 极化性: 30.541353 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7