4-(1H-1,3-benzodiazol-2-yl)-2-methoxy-6-(prop-2-en-1-yl)phenol

• ChemBase ID: 403032
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-3-6-11-9-12(10-15(21-2)16(11)20)17-18-13-7-4-5-8-14(13)19-17/h3-5,7-10,20H,1,6H2,2H3,(H,18,19)
• InChIKey: QWVJDZVAPAZHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-2-yl)-2-methoxy-6-(prop-2-en-1-yl)phenol
• IUPAC Traditional name: 4-(1H-1,3-benzodiazol-2-yl)-2-methoxy-6-(prop-2-en-1-yl)phenol
• Synonyms: 2-allyl-4-(1H-benzimidazol-2-yl)-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.442227
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7676954
• LogD (pH = 7.4): 3.9153125
• Log P: 3.9216084
• Molar Refractivity: 92.8015 cm^3
• Polarizability: 33.36683 Å^3
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -4.69
• Polar Surface Area: 58.14 Å^2
• Rotatable Bonds: 4