1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)-3-propylurea

• ChemBase ID: 714216
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: C(=O)(Nc1cc(c(n2cncc2)cc1)Cl)N(CC1OCCC1)CCC
• Canonical SMILES: CCCN(C(=O)Nc1ccc(c(c1)Cl)n1cncc1)CC1CCCO1
• InChI: InChI=1S/C18H23ClN4O2/c1-2-8-22(12-15-4-3-10-25-15)18(24)21-14-5-6-17(16(19)11-14)23-9-7-20-13-23/h5-7,9,11,13,15H,2-4,8,10,12H2,1H3,(H,21,24)
• InChIKey: PAVNOWRKABRILX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)-3-propylurea
• IUPAC Traditional name: 1-[3-chloro-4-(imidazol-1-yl)phenyl]-3-(oxolan-2-ylmethyl)-3-propylurea
• Synonyms: N'-[3-chloro-4-(1H-imidazol-1-yl)phenyl]-N-propyl-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5169861
• LogD (pH = 7.4): 2.9581478
• Log P: 2.9898913
• Molar Refractivity: 109.6716 cm^3
• Polarizability: 38.171055 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.26
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6