1-[3-(2-methoxyphenyl)phenyl]-3-[1-(pyrrolidin-1-yl)propan-2-yl]urea

• ChemBase ID: 643167
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NC(CN1CCCC1)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NC(CN1CCCC1)C
• InChI: InChI=1S/C21H27N3O2/c1-16(15-24-12-5-6-13-24)22-21(25)23-18-9-7-8-17(14-18)19-10-3-4-11-20(19)26-2/h3-4,7-11,14,16H,5-6,12-13,15H2,1-2H3,(H2,22,23,25)
• InChIKey: HKTCFIAIKWKPND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenyl)phenyl]-3-[1-(pyrrolidin-1-yl)propan-2-yl]urea
• IUPAC Traditional name: 1-[3-(2-methoxyphenyl)phenyl]-3-[1-(pyrrolidin-1-yl)propan-2-yl]urea
• Synonyms: N-(2'-methoxybiphenyl-3-yl)-N'-(1-methyl-2-pyrrolidin-1-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.389032
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.34056
• LogD (pH = 7.4): 2.013789
• Log P: 3.4316578
• Molar Refractivity: 106.0727 cm^3
• Polarizability: 41.687103 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -4.96
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6