1-[4-(3-acetylphenyl)phenyl]-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea

• ChemBase ID: 795359
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N([C@H]1[C@@H](O)CCCC1)C)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: O[C@H]1CCCC[C@H]1N(C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15(25)17-6-5-7-18(14-17)16-10-12-19(13-11-16)23-22(27)24(2)20-8-3-4-9-21(20)26/h5-7,10-14,20-21,26H,3-4,8-9H2,1-2H3,(H,23,27)/t20-,21+/m1/s1
• InChIKey: RCOOFPMMGRSYSI-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-acetylphenyl)phenyl]-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea
• IUPAC Traditional name: 1-[4-(3-acetylphenyl)phenyl]-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea
• Synonyms: N'-(3'-acetylbiphenyl-4-yl)-N-[(1R*,2S*)-2-hydroxycyclohexyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2540026
• LogD (pH = 7.4): 3.254002
• Log P: 3.2540026
• Molar Refractivity: 107.3058 cm^3
• Polarizability: 41.97001 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -4.42
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4