N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 443083
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N(Cc1cnccc1)CCCC)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCCCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1cccnc1
• InChI: InChI=1S/C20H24FN3O2/c1-2-3-13-24(15-16-5-4-11-22-14-16)19(25)10-12-23-20(26)17-6-8-18(21)9-7-17/h4-9,11,14H,2-3,10,12-13,15H2,1H3,(H,23,26)
• InChIKey: AGUVGMDKLNHJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: N-butyl-3-[(4-fluorophenyl)formamido]-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-{3-[butyl(pyridin-3-ylmethyl)amino]-3-oxopropyl}-4-fluorobenzamide

理论计算性质

JChem

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3040946
• LogD (pH = 7.4): 2.3753598
• Log P: 2.3763695
• 摩尔折射率: 98.9784 cm^3
• 极化性: 37.461727 Å^3

Provided by Chembridge

• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.91