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

• ChemBase ID: 705293
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(N([C@H]1[C@@H](O)CCCC1)C)Nc1c(OCc2ccccc2)cccc1
• Canonical SMILES: O[C@H]1CCCC[C@H]1N(C(=O)Nc1ccccc1OCc1ccccc1)C
• InChI: InChI=1S/C21H26N2O3/c1-23(18-12-6-7-13-19(18)24)21(25)22-17-11-5-8-14-20(17)26-15-16-9-3-2-4-10-16/h2-5,8-11,14,18-19,24H,6-7,12-13,15H2,1H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: KGERZHPNJLQIRU-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.858081
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6159313
• LogD (pH = 7.4): 3.6159172
• Log P: 3.6159315
• Molar Refractivity: 102.8426 cm^3
• Polarizability: 39.39051 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.36
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5