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

• ChemBase编号: 836693
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c1(C(=O)NCCC(=O)N(C2CCCC2)CC=C)c(F)cccc1
• Canonical SMILES: C=CCN(C(=O)CCNC(=O)c1ccccc1F)C1CCCC1
• InChI: InChI=1S/C18H23FN2O2/c1-2-13-21(14-7-3-4-8-14)17(22)11-12-20-18(23)15-9-5-6-10-16(15)19/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,20,23)
• InChIKey: AIXFEOVQYUIXHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6316211
• LogD (pH = 7.4): 2.631621
• Log P: 2.6316214
• 摩尔折射率: 88.225 cm^3
• 极化性: 33.328533 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.85
• LOG S: -3.95
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7