3-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}propan-1-ol

• ChemBase ID: 331226
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)c1cc2ncn(c2cc1)CCCO
• Canonical SMILES: OCCCn1cnc2c1ccc(c2)n1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H20N4O3/c26-9-1-7-24-14-23-17-13-16(3-4-18(17)24)25-8-6-22-21(25)15-2-5-19-20(12-15)28-11-10-27-19/h2-6,8,12-14,26H,1,7,9-11H2
• InChIKey: WKUKEUOTPWRRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1H-1,3-benzodiazol-1-yl}propan-1-ol
• IUPAC Traditional name: 3-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]-1,3-benzodiazol-1-yl}propan-1-ol
• Synonyms: 3-{5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]-1H-benzimidazol-1-yl}propan-1-ol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 125.0303 cm^3
• Polarizability: 42.370975 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.9230795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4319181
• LogD (pH = 7.4): 2.137369
• Log P: 2.154105

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -4.85