3-cyclopropyl-1-(2-methoxyphenyl)-3-(1,3-thiazol-2-ylmethyl)urea

• ChemBase ID: 566889
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: C(=O)(N(C1CC1)Cc1nccs1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N(C1CC1)Cc1nccs1
• InChI: InChI=1S/C15H17N3O2S/c1-20-13-5-3-2-4-12(13)17-15(19)18(11-6-7-11)10-14-16-8-9-21-14/h2-5,8-9,11H,6-7,10H2,1H3,(H,17,19)
• InChIKey: CFZYTVSUBGVBFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1-(2-methoxyphenyl)-3-(1,3-thiazol-2-ylmethyl)urea
• IUPAC Traditional name: 3-cyclopropyl-1-(2-methoxyphenyl)-3-(1,3-thiazol-2-ylmethyl)urea
• Synonyms: N-cyclopropyl-N'-(2-methoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.837804
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.088895
• LogD (pH = 7.4): 2.0890708
• Log P: 2.0890884
• Molar Refractivity: 82.2135 cm^3
• Polarizability: 31.055403 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.35
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5