3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide

• ChemBase编号: 691262
• 分子式: C16H21ClFN3O2
• 平均质量: 341.8082432
• 单一同位素质量: 341.13063283
• SMILES: C(=O)(Nc1cc(ccc1Cl)F)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)Nc1cc(F)ccc1Cl
• InChI: InChI=1S/C16H21ClFN3O2/c17-13-7-6-11(18)10-14(13)21-16(23)19-9-8-15(22)20-12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H,20,22)(H2,19,21,23)
• InChIKey: RTZYPYZWEFEJGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• IUPAC传统名: 3-{[(2-chloro-5-fluorophenyl)carbamoyl]amino}-N-cyclohexylpropanamide
• 别名: N~3~-{[(2-chloro-5-fluorophenyl)amino]carbonyl}-N~1~-cyclohexyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.906983
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7788332
• LogD (pH = 7.4): 2.7788205
• Log P: 2.7788334
• 摩尔折射率: 88.0327 cm^3
• 极化性: 33.190884 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.15
• LOG S: -4.38
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5