1-[3-(2-methoxyphenyl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase ID: 518144
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C22H26N2O3/c1-26-20-10-3-2-9-19(20)16-7-6-8-17(13-16)23-21(25)24-18-14-22(27-15-18)11-4-5-12-22/h2-3,6-10,13,18H,4-5,11-12,14-15H2,1H3,(H2,23,24,25)
• InChIKey: OVTLOICLJWOBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenyl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC Traditional name: 1-[3-(2-methoxyphenyl)phenyl]-3-{1-oxaspiro[4.4]nonan-3-yl}urea
• Synonyms: N-(2'-methoxybiphenyl-3-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7703378
• LogD (pH = 7.4): 3.7703373
• Log P: 3.7703378
• Molar Refractivity: 106.0067 cm^3
• Polarizability: 41.941784 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.82
• LOG S: -5.13
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4