3-[(4-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide

• ChemBase编号: 745405
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCC1OCCCC1
• Canonical SMILES: O=C(NCC1CCCCO1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H21FN2O3/c17-13-6-4-12(5-7-13)16(21)18-9-8-15(20)19-11-14-3-1-2-10-22-14/h4-7,14H,1-3,8-11H2,(H,18,21)(H,19,20)
• InChIKey: VBPWLKJYPFHBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(oxan-2-ylmethyl)propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(tetrahydro-2H-pyran-2-ylmethyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.444775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1851511
• LogD (pH = 7.4): 1.1851512
• Log P: 1.1851513
• 摩尔折射率: 80.6081 cm^3
• 极化性: 30.635216 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.06
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6