N-(5-fluoro-2-methylphenyl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide

• ChemBase编号: 487901
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(c1c(NCC=C)cccc1)NC(C(=O)Nc1cc(ccc1C)F)C
• Canonical SMILES: C=CCNc1ccccc1C(=O)NC(C(=O)Nc1cc(F)ccc1C)C
• InChI: InChI=1S/C20H22FN3O2/c1-4-11-22-17-8-6-5-7-16(17)20(26)23-14(3)19(25)24-18-12-15(21)10-9-13(18)2/h4-10,12,14,22H,1,11H2,2-3H3,(H,23,26)(H,24,25)
• InChIKey: USPZFESUNFOTSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-fluoro-2-methylphenyl)-2-({2-[(prop-2-en-1-yl)amino]phenyl}formamido)propanamide
• IUPAC传统名: N-(5-fluoro-2-methylphenyl)-2-{[2-(prop-2-en-1-ylamino)phenyl]formamido}propanamide
• 别名: 2-(allylamino)-N-{2-[(5-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.960881
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.0382047
• LogD (pH = 7.4): 4.038755
• Log P: 4.038763
• 摩尔折射率: 103.503 cm^3
• 极化性: 37.32799 Å^3
• 极化表面积: 70.23 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: 2
• 质子供体: 3
• Log P: 3.44
• LOG S: -4.73
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7