3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide

• ChemBase编号: 686083
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: C(=O)(c1ccc(cc1)F)NCCC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(NCCc1ccncc1)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O2/c18-15-3-1-14(2-4-15)17(23)21-12-8-16(22)20-11-7-13-5-9-19-10-6-13/h1-6,9-10H,7-8,11-12H2,(H,20,22)(H,21,23)
• InChIKey: SMLKIDGCQIGICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-[2-(pyridin-4-yl)ethyl]propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(2-pyridin-4-ylethyl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.368685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0011603
• LogD (pH = 7.4): 1.1157192
• Log P: 1.1174555
• 摩尔折射率: 84.9631 cm^3
• 极化性: 31.95884 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -1.23
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7