N'-[3-(cyclohexyloxy)-2-hydroxypropyl]-N-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 472033
• 分子式: C20H29FN2O4
• 平均质量: 380.4536632
• 单一同位素质量: 380.21113564
• SMILES: c1(NC(=O)CCC(=O)NCC(COC2CCCCC2)O)c(ccc(c1)C)F
• Canonical SMILES: OC(CNC(=O)CCC(=O)Nc1cc(C)ccc1F)COC1CCCCC1
• InChI: InChI=1S/C20H29FN2O4/c1-14-7-8-17(21)18(11-14)23-20(26)10-9-19(25)22-12-15(24)13-27-16-5-3-2-4-6-16/h7-8,11,15-16,24H,2-6,9-10,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: YDKMQPLVRMBINH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.955109
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2306356
• LogD (pH = 7.4): 2.2306242
• Log P: 2.230636
• 摩尔折射率: 101.811 cm^3
• 极化性: 38.74225 Å^3
• 极化表面积: 87.66 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: 3
• Log P: 2.29
• LOG S: -3.93
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 9