1-(2-benzylphenyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea

• ChemBase ID: 556435
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(N([C@H]1[C@@H](O)CCCC1)C)Nc1c(Cc2ccccc2)cccc1
• Canonical SMILES: O[C@H]1CCCC[C@H]1N(C(=O)Nc1ccccc1Cc1ccccc1)C
• InChI: InChI=1S/C21H26N2O2/c1-23(19-13-7-8-14-20(19)24)21(25)22-18-12-6-5-11-17(18)15-16-9-3-2-4-10-16/h2-6,9-12,19-20,24H,7-8,13-15H2,1H3,(H,22,25)/t19-,20+/m1/s1
• InChIKey: AVBASSSHKOMZCD-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-benzylphenyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea
• IUPAC Traditional name: 1-(2-benzylphenyl)-3-[(1R,2S)-2-hydroxycyclohexyl]-3-methylurea
• Synonyms: N'-(2-benzylphenyl)-N-[(1R*,2S*)-2-hydroxycyclohexyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.310802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.1409235
• LogD (pH = 7.4): 4.140923
• Log P: 4.1409235
• Molar Refractivity: 101.504 cm^3
• Polarizability: 38.646305 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.46
• LOG S: -4.62
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4