3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide

• ChemBase编号: 598093
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: C(=O)(N(CC1(CO)CCC1)C)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCC1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O3/c1-20(11-17(12-21)8-2-9-17)15(22)7-10-19-16(23)13-3-5-14(18)6-4-13/h3-6,21H,2,7-12H2,1H3,(H,19,23)
• InChIKey: WLIAPJGJBUPHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylpropanamide
• 别名: 4-fluoro-N-{3-[{[1-(hydroxymethyl)cyclobutyl]methyl}(methyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.587474
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.868045
• LogD (pH = 7.4): 0.8680453
• Log P: 0.86804533
• 摩尔折射率: 85.3649 cm^3
• 极化性: 32.394993 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.29
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7