3-[1-(1H-imidazol-1-yl)butan-2-yl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 628128
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: C(=O)(Nc1cc2c(cc1OC)OCO2)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1cc2OCOc2cc1OC
• InChI: InChI=1S/C16H20N4O4/c1-3-11(8-20-5-4-17-9-20)18-16(21)19-12-6-14-15(24-10-23-14)7-13(12)22-2/h4-7,9,11H,3,8,10H2,1-2H3,(H2,18,19,21)
• InChIKey: IYHIZBMVNLLITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-imidazol-1-yl)butan-2-yl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-[1-(imidazol-1-yl)butan-2-yl]-1-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.962195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.88120896
• LogD (pH = 7.4): 1.3455667
• Log P: 1.4126732
• Molar Refractivity: 87.6078 cm^3
• Polarizability: 33.32246 Å^3
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.97
• LOG S: -3.31
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 6