5-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-1,3-benzoxazole

• ChemBase ID: 779085
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: n1c(oc2c1cc(cc2)CCCn1cncc1)COC
• Canonical SMILES: COCc1oc2c(n1)cc(cc2)CCCn1cncc1
• InChI: InChI=1S/C15H17N3O2/c1-19-10-15-17-13-9-12(4-5-14(13)20-15)3-2-7-18-8-6-16-11-18/h4-6,8-9,11H,2-3,7,10H2,1H3
• InChIKey: AADRLOQPJJOFSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-1,3-benzoxazole
• IUPAC Traditional name: 5-[3-(imidazol-1-yl)propyl]-2-(methoxymethyl)-1,3-benzoxazole
• Synonyms: 5-[3-(1H-imidazol-1-yl)propyl]-2-(methoxymethyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2988508
• LogD (pH = 7.4): 1.7630169
• Log P: 1.8317176
• Molar Refractivity: 75.4373 cm^3
• Polarizability: 29.968605 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -2.77
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 6