N-[(4-fluorophenyl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(prop-2-en-1-yl)butanamide

• ChemBase编号: 631378
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1ccc(F)cc1)CC=C)CC
• Canonical SMILES: C=CCN(C(=O)C(N1Cc2c(C1=O)cccc2)CC)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O2/c1-3-13-24(14-16-9-11-18(23)12-10-16)22(27)20(4-2)25-15-17-7-5-6-8-19(17)21(25)26/h3,5-12,20H,1,4,13-15H2,2H3
• InChIKey: WJZIRTFEXJFHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(prop-2-en-1-yl)butanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2-(1-oxo-3H-isoindol-2-yl)-N-(prop-2-en-1-yl)butanamide
• 别名: N-allyl-N-(4-fluorobenzyl)-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.251863
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8305697
• LogD (pH = 7.4): 3.83057
• Log P: 3.83057
• 摩尔折射率: 104.1942 cm^3
• 极化性: 39.211937 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 4.08
• LOG S: -5.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7