N-{2-[(4-fluorophenyl)formamido]ethyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 835403
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C(=O)(c1ccc(cc1)F)NCCNC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(CCN1CCCCO1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H22FN3O3/c17-14-5-3-13(4-6-14)16(22)19-9-8-18-15(21)7-11-20-10-1-2-12-23-20/h3-6H,1-2,7-12H2,(H,18,21)(H,19,22)
• InChIKey: QPKDHSUXKONSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.479521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.35871914
• LogD (pH = 7.4): 0.35949075
• Log P: 0.35950062
• 摩尔折射率: 84.2647 cm^3
• 极化性: 32.164516 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: 1.86
• LOG S: -3.15
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7