3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-1,3-benzodiazol-2-yl}propanoic acid

• ChemBase ID: 505369
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: n1(c(nc2c1cccc2)CCC(=O)O)c1cc(c(cc1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)n1c(CCC(=O)O)nc2c1cccc2
• InChI: InChI=1S/C18H18N2O4/c1-24-16-7-6-13(10-12(16)11-21)20-15-5-3-2-4-14(15)19-17(20)8-9-18(22)23/h2-7,10,21H,8-9,11H2,1H3,(H,22,23)
• InChIKey: VTCXGPDHDURTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-1,3-benzodiazol-2-yl}propanoic acid
• IUPAC Traditional name: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1,3-benzodiazol-2-yl}propanoic acid
• Synonyms: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-1H-benzimidazol-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.038205
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.73617786
• LogD (pH = 7.4): -0.88542646
• Log P: 1.139406
• Molar Refractivity: 98.5752 cm^3
• Polarizability: 35.91749 Å^3
• Polar Surface Area: 84.58 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: 2.42
• LOG S: -3.25
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6