3-(3-cyano-4-methoxyphenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea

• ChemBase ID: 672549
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: C(=O)(Nc1cc(C#N)c(cc1)OC)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H30N4O3/c1-27-19-7-6-18(14-17(19)15-22)24-20(26)23-16-21(8-4-2-3-5-9-21)25-10-12-28-13-11-25/h6-7,14H,2-5,8-13,16H2,1H3,(H2,23,24,26)
• InChIKey: NFVURQOQODAEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyano-4-methoxyphenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• IUPAC Traditional name: 3-(3-cyano-4-methoxyphenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• Synonyms: N-(3-cyano-4-methoxyphenyl)-N'-[(1-morpholin-4-ylcycloheptyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817839
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6669299
• LogD (pH = 7.4): 2.3461146
• Log P: 2.7672637
• Molar Refractivity: 109.2776 cm^3
• Polarizability: 41.719395 Å^3
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -5.0
• Polar Surface Area: 86.62 Å^2
• Rotatable Bonds: 5