N-{2-[(4-fluorophenyl)formamido]ethyl}oxane-2-carboxamide

• ChemBase编号: 562497
• 分子式: C15H19FN2O3
• 平均质量: 294.3213632
• 单一同位素质量: 294.1379707
• SMILES: C(=O)(c1ccc(cc1)F)NCCNC(=O)C1OCCCC1
• Canonical SMILES: O=C(C1CCCCO1)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O3/c16-12-6-4-11(5-7-12)14(19)17-8-9-18-15(20)13-3-1-2-10-21-13/h4-7,13H,1-3,8-10H2,(H,17,19)(H,18,20)
• InChIKey: DSPFIFQFRWZITA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-fluorophenyl)formamido]ethyl}oxane-2-carboxamide
• IUPAC传统名: N-{2-[(4-fluorophenyl)formamido]ethyl}oxane-2-carboxamide
• 别名: N-{2-[(4-fluorobenzoyl)amino]ethyl}tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1003276
• LogD (pH = 7.4): 1.1003277
• Log P: 1.1003277
• 摩尔折射率: 75.9838 cm^3
• 极化性: 28.807785 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5