(2R)-2-[5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

• ChemBase ID: 601110
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(n(cnc1c1ccccc1)[C@@H](C(=O)N)C)c1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1c1c(ncn1[C@@H](C(=O)N)C)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-12(20(21)24)23-10-22-18(13-6-4-3-5-7-13)19(23)14-8-16-17(27-11-26-16)9-15(14)25-2/h3-10,12H,11H2,1-2H3,(H2,21,24)/t12-/m1/s1
• InChIKey: IQUHWZNOCLOMQP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide
• IUPAC Traditional name: (2R)-2-[5-(6-methoxy-2H-1,3-benzodioxol-5-yl)-4-phenylimidazol-1-yl]propanamide
• Synonyms: (2R)-2-[5-(6-methoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-imidazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.245083
• LogD (pH = 7.4): 2.3819866
• Log P: 2.3841212
• Molar Refractivity: 98.3182 cm^3
• Polarizability: 40.7514 Å^3
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.65
• LOG S: -3.27
• Polar Surface Area: 88.6 Å^2
• Rotatable Bonds: 5