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

• ChemBase编号: 494188
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(N(Cc1ccncc1)CC)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)CCNC(=O)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C18H20FN3O2/c1-2-22(13-14-7-10-20-11-8-14)17(23)9-12-21-18(24)15-3-5-16(19)6-4-15/h3-8,10-11H,2,9,12-13H2,1H3,(H,21,24)
• InChIKey: QKMJHVJRMITLSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.760625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2996742
• LogD (pH = 7.4): 1.4076587
• Log P: 1.4092783
• 摩尔折射率: 89.8534 cm^3
• 极化性: 33.790627 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 1.76
• LOG S: -1.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7