3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea

• ChemBase ID: 373931
• Molecular Formular: C16H23FN2O3
• Molecular Mass: 310.3638232
• Monoisotopic Mass: 310.16927083
• SMILES: C(=O)(Nc1cc(ccc1OC)F)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)Nc1cc(F)ccc1OC
• InChI: InChI=1S/C16H23FN2O3/c1-22-14-7-6-12(17)10-13(14)18-15(21)19-16(11-20)8-4-2-3-5-9-16/h6-7,10,20H,2-5,8-9,11H2,1H3,(H2,18,19,21)
• InChIKey: OGVONIYEVSGQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea
• IUPAC Traditional name: 3-(5-fluoro-2-methoxyphenyl)-1-[1-(hydroxymethyl)cycloheptyl]urea
• Synonyms: N-(5-fluoro-2-methoxyphenyl)-N'-[1-(hydroxymethyl)cycloheptyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657714
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.563623
• LogD (pH = 7.4): 2.5636005
• Log P: 2.5636232
• Molar Refractivity: 82.9711 cm^3
• Polarizability: 31.357264 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.2
• LOG S: -4.2
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 4