3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase ID: 328123
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)Nc1ccccc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N2O3/c1-14(13-22)11-12-20-19(23)21-18-6-4-3-5-17(18)15-7-9-16(24-2)10-8-15/h3-10,14,22H,11-13H2,1-2H3,(H2,20,21,23)/t14-/m1/s1
• InChIKey: BWAIDUODIQCIHC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• Synonyms: N-[(3R)-4-hydroxy-3-methylbutyl]-N'-(4'-methoxybiphenyl-2-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.944273
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.842834
• LogD (pH = 7.4): 2.8428328
• Log P: 2.842834
• Molar Refractivity: 96.3677 cm^3
• Polarizability: 37.799667 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.92
• LOG S: -4.09
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 7