1-ethyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[2-(3-methoxyphenyl)phenyl]urea

• ChemBase ID: 851651
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CC)Nc1c(c2cc(OC)ccc2)cccc1
• Canonical SMILES: CCN([C@@H]1CCCC[C@H]1O)C(=O)Nc1ccccc1c1cccc(c1)OC
• InChI: InChI=1S/C22H28N2O3/c1-3-24(20-13-6-7-14-21(20)25)22(26)23-19-12-5-4-11-18(19)16-9-8-10-17(15-16)27-2/h4-5,8-12,15,20-21,25H,3,6-7,13-14H2,1-2H3,(H,23,26)/t20-,21-/m1/s1
• InChIKey: SPWASWSTAMEHNV-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[2-(3-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 1-ethyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[2-(3-methoxyphenyl)phenyl]urea
• Synonyms: N-ethyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-N'-(3'-methoxybiphenyl-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.729263
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8954918
• LogD (pH = 7.4): 3.89549
• Log P: 3.8954918
• Molar Refractivity: 108.1148 cm^3
• Polarizability: 42.60204 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: 3.52
• LOG S: -4.89
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5