N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide

• ChemBase ID: 598473
• Molecular Formular: C19H19F2N3O3
• Molecular Mass: 375.3692664
• Monoisotopic Mass: 375.13944792
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C19H19F2N3O3/c1-11-3-5-13-14(7-11)24-16(23-13)9-27-10-17(25)22-8-12-4-6-15(26-2)19(21)18(12)20/h3-7H,8-10H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: IPYWUPXJAOZXBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetamide
• IUPAC Traditional name: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetamide
• Synonyms: N-(2,3-difluoro-4-methoxybenzyl)-2-[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.372815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3579347
• LogD (pH = 7.4): 2.4671457
• Log P: 2.468791
• Molar Refractivity: 95.2159 cm^3
• Polarizability: 37.14557 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -4.38
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 7