N-(3-cyclopentylpropyl)-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 661271
• 分子式: C19H27FN2O2
• 平均质量: 334.4282832
• 单一同位素质量: 334.20565633
• SMILES: c1(NC(=O)CCC(=O)NCCCC2CCCC2)c(ccc(c1)C)F
• Canonical SMILES: O=C(NCCCC1CCCC1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C19H27FN2O2/c1-14-8-9-16(20)17(13-14)22-19(24)11-10-18(23)21-12-4-7-15-5-2-3-6-15/h8-9,13,15H,2-7,10-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: JIEDSGUDVVFTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(3-cyclopentylpropyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958465
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5895736
• LogD (pH = 7.4): 3.5895624
• Log P: 3.5895739
• 摩尔折射率: 94.2138 cm^3
• 极化性: 35.53527 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.0
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8