3-[(2-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide

• ChemBase编号: 844728
• 分子式: C19H23FN2O4
• 平均质量: 362.3953232
• 单一同位素质量: 362.16418545
• SMILES: c1(C(=O)NCCC(=O)N(Cc2occc2)C(CO)CC)c(F)cccc1
• Canonical SMILES: CCC(N(C(=O)CCNC(=O)c1ccccc1F)Cc1ccco1)CO
• InChI: InChI=1S/C19H23FN2O4/c1-2-14(13-23)22(12-15-6-5-11-26-15)18(24)9-10-21-19(25)16-7-3-4-8-17(16)20/h3-8,11,14,23H,2,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: YTBBSYQVNCKKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)propanamide
• 别名: 2-fluoro-N-(3-{(2-furylmethyl)[1-(hydroxymethyl)propyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.25361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5793847
• LogD (pH = 7.4): 1.5793843
• Log P: 1.5793848
• 摩尔折射率: 94.8877 cm^3
• 极化性: 35.91913 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.61
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 9