2-(4-hydroxyphenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]propanamide

• ChemBase ID: 781612
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(c1ccc(cc1)O)C)C
• Canonical SMILES: O=C(C(c1ccc(cc1)O)C)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C18H19N3O2/c1-11(14-4-6-15(22)7-5-14)18(23)19-10-13-3-8-16-17(9-13)21-12(2)20-16/h3-9,11,22H,10H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UAVJTSNGOJAZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]propanamide
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]propanamide
• Synonyms: 2-(4-hydroxyphenyl)-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.493916
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6222073
• LogD (pH = 7.4): 2.3649092
• Log P: 2.4009445
• Molar Refractivity: 88.6037 cm^3
• Polarizability: 35.180996 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.33
• LOG S: -2.01
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4