N-cyclohexyl-3-({[(2-fluoro-4-methylphenyl)carbamoyl]methyl}amino)propanamide

• ChemBase编号: 720150
• 分子式: C18H26FN3O2
• 平均质量: 335.4163432
• 单一同位素质量: 335.20090531
• SMILES: N(c1c(cc(cc1)C)F)C(=O)CNCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)CNCCC(=O)NC1CCCCC1
• InChI: InChI=1S/C18H26FN3O2/c1-13-7-8-16(15(19)11-13)22-18(24)12-20-10-9-17(23)21-14-5-3-2-4-6-14/h7-8,11,14,20H,2-6,9-10,12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: XTXQEIKDFVWXDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-({[(2-fluoro-4-methylphenyl)carbamoyl]methyl}amino)propanamide
• IUPAC传统名: N-cyclohexyl-3-({[(2-fluoro-4-methylphenyl)carbamoyl]methyl}amino)propanamide
• 别名: N-cyclohexyl-3-({2-[(2-fluoro-4-methylphenyl)amino]-2-oxoethyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 11.695834
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.023900168
• LogD (pH = 7.4): 1.7391757
• Log P: 2.30653
• 摩尔折射率: 92.83 cm^3
• 极化性: 35.228336 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.41
• LOG S: -3.71
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 7