3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea

• ChemBase ID: 681073
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1(n(cnc1)CCOC)CNC(=O)Nc1cc2c(cc1C)OCO2
• Canonical SMILES: COCCn1cncc1CNC(=O)Nc1cc2OCOc2cc1C
• InChI: InChI=1S/C16H20N4O4/c1-11-5-14-15(24-10-23-14)6-13(11)19-16(21)18-8-12-7-17-9-20(12)3-4-22-2/h5-7,9H,3-4,8,10H2,1-2H3,(H2,18,19,21)
• InChIKey: PZJWXZLUEWDMBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• IUPAC Traditional name: 3-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-1-(6-methyl-2H-1,3-benzodioxol-5-yl)urea
• Synonyms: N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N'-(6-methyl-1,3-benzodioxol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.760736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46851602
• LogD (pH = 7.4): 0.90901685
• Log P: 0.9404464
• Molar Refractivity: 88.6876 cm^3
• Polarizability: 33.183662 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: 0.93
• LOG S: -2.42
• Polar Surface Area: 86.64 Å^2
• Rotatable Bonds: 6