2-fluoro-N-methyl-5-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}amino)benzamide

• ChemBase编号: 791462
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)N[C@H]2[C@H](c3ccccc3)CCCC2)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C21H24FN3O2/c1-23-20(26)17-13-15(11-12-18(17)22)24-21(27)25-19-10-6-5-9-16(19)14-7-3-2-4-8-14/h2-4,7-8,11-13,16,19H,5-6,9-10H2,1H3,(H,23,26)(H2,24,25,27)/t16-,19+/m0/s1
• InChIKey: HKYMYDWALPIWML-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-methyl-5-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-fluoro-N-methyl-5-({[(1R,2S)-2-phenylcyclohexyl]carbamoyl}amino)benzamide
• 别名: 2-fluoro-N-methyl-5-[({[(1R*,2S*)-2-phenylcyclohexyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.749644
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.6161523
• LogD (pH = 7.4): 3.6161506
• Log P: 3.6161523
• 摩尔折射率: 104.2667 cm^3
• 极化性: 38.756287 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.69
• LOG S: -5.04
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4