3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(furan-2-ylmethyl)propanamide

• ChemBase ID: 629318
• Molecular Formular: C17H19FN4O2
• Molecular Mass: 330.3567632
• Monoisotopic Mass: 330.14920409
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CCC(=O)NCc1occc1)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C17H19FN4O2/c1-22(7-6-17(23)19-10-13-3-2-8-24-13)11-16-20-14-5-4-12(18)9-15(14)21-16/h2-5,8-9H,6-7,10-11H2,1H3,(H,19,23)(H,20,21)
• InChIKey: RDHDMKXPKMLGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(furan-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl)amino}-N-(furan-2-ylmethyl)propanamide
• Synonyms: 3-[[(6-fluoro-1H-benzimidazol-2-yl)methyl](methyl)amino]-N-(2-furylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.078051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62758636
• LogD (pH = 7.4): 0.99390095
• Log P: 1.3332185
• Molar Refractivity: 87.561 cm^3
• Polarizability: 34.544 Å^3
• Polar Surface Area: 74.16 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: 2.15
• LOG S: -3.45
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 7