3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 646602
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(C(=O)NCCC(=O)N(Cc2ncccc2)CC=C)c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C19H20FN3O2/c1-2-13-23(14-15-7-5-6-11-21-15)18(24)10-12-22-19(25)16-8-3-4-9-17(16)20/h2-9,11H,1,10,12-14H2,(H,22,25)
• InChIKey: XNIBTQGMSTVPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: N-{3-[allyl(pyridin-2-ylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8475193
• LogD (pH = 7.4): 1.8649642
• Log P: 1.865192
• 摩尔折射率: 93.7453 cm^3
• 极化性: 35.383312 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 8