4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-(2-phenylethyl)benzamide

• ChemBase ID: 345102
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N[C@@H]1[C@@H](O)CCCC1)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)NCCc1ccccc1)N[C@H]1CCCC[C@@H]1O
• InChI: InChI=1S/C22H27N3O3/c26-20-9-5-4-8-19(20)25-22(28)24-18-12-10-17(11-13-18)21(27)23-15-14-16-6-2-1-3-7-16/h1-3,6-7,10-13,19-20,26H,4-5,8-9,14-15H2,(H,23,27)(H2,24,25,28)/t19-,20-/m0/s1
• InChIKey: UFWVHCOKHCSNST-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 4-({[(1S,2S)-2-hydroxycyclohexyl]carbamoyl}amino)-N-(2-phenylethyl)benzamide
• Synonyms: 4-[({[(1S*,2S*)-2-hydroxycyclohexyl]amino}carbonyl)amino]-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937357
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 2.912904
• LogD (pH = 7.4): 2.912903
• Log P: 2.9129043
• Molar Refractivity: 110.2128 cm^3
• Polarizability: 41.550198 Å^3
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.69
• LOG S: -4.28
• Polar Surface Area: 90.46 Å^2
• Rotatable Bonds: 6