3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea

• ChemBase ID: 428324
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)NC(=O)NC(CCc1occc1)C)C
• Canonical SMILES: CC(NC(=O)Nc1ccc2c(c1)n(C)c(=O)n2C)CCc1ccco1
• InChI: InChI=1S/C18H22N4O3/c1-12(6-8-14-5-4-10-25-14)19-17(23)20-13-7-9-15-16(11-13)22(3)18(24)21(15)2/h4-5,7,9-12H,6,8H2,1-3H3,(H2,19,20,23)
• InChIKey: PQMROONIMDVPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea
• IUPAC Traditional name: 3-(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)-1-[4-(furan-2-yl)butan-2-yl]urea
• Synonyms: N-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-N'-[3-(2-furyl)-1-methylpropyl]urea

CALCULATED PROPERTIES

JChem

• Log P: 2.1418662
• Molar Refractivity: 95.5953 cm^3
• Polarizability: 35.46689 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.380375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1418662
• LogD (pH = 7.4): 2.1418657

供应商提供(Chembridge)

• Log P: 2.82
• LOG S: -4.11
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2