1-(oxolan-2-ylmethyl)-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea

• ChemBase ID: 865145
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1cc(NC(=O)NCC1OCCC1)cc2)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nc([nH]2)C(C)C)NCC1CCCO1
• InChI: InChI=1S/C16H22N4O2/c1-10(2)15-19-13-6-5-11(8-14(13)20-15)18-16(21)17-9-12-4-3-7-22-12/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: JFJVEDXZIPILPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-2-ylmethyl)-3-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-1-(oxolan-2-ylmethyl)urea
• Synonyms: N-(2-isopropyl-1H-benzimidazol-5-yl)-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.348297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5863614
• LogD (pH = 7.4): 2.1553407
• Log P: 2.1725209
• Molar Refractivity: 85.3017 cm^3
• Polarizability: 33.429646 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -2.56
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4