3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase ID: 470933
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1ccc(OCC(=C)C)cc1
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C17H24N2O3/c1-13(2)11-22-15-7-5-14(6-8-15)18-16(20)19(3)17(9-10-17)12-21-4/h5-8H,1,9-12H2,2-4H3,(H,18,20)
• InChIKey: ZSTPJDYNRXCPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC Traditional name: 3-[1-(methoxymethyl)cyclopropyl]-3-methyl-1-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• Synonyms: N-[1-(methoxymethyl)cyclopropyl]-N-methyl-N'-{4-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4840603
• LogD (pH = 7.4): 2.4840603
• Log P: 2.4840603
• Molar Refractivity: 87.4433 cm^3
• Polarizability: 33.314697 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.2
• LOG S: -3.3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7