N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide

• ChemBase编号: 502255
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: C(=O)(Nc1c(cc(cc1)F)C)C(NC(=O)CCN1OCCCC1)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)CCN1CCCCO1
• InChI: InChI=1S/C17H24FN3O3/c1-12-11-14(18)5-6-15(12)20-17(23)13(2)19-16(22)7-9-21-8-3-4-10-24-21/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: DLEYFKRVXAPQNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[3-(1,2-oxazinan-2-yl)propanamido]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[3-(1,2-oxazinan-2-yl)propanoyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 12.127216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4772804
• LogD (pH = 7.4): 1.4779187
• Log P: 1.4779342
• 摩尔折射率: 90.0976 cm^3
• 极化性: 34.118782 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.38
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6