4-fluoro-N-(2-{[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide

• ChemBase ID: 685328
• Molecular Formular: C18H17FN6O2
• Molecular Mass: 368.3649832
• Monoisotopic Mass: 368.13970203
• SMILES: n1nn(cn1)Cc1ccc(C(=O)NCCNC(=O)c2ccc(cc2)F)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C18H17FN6O2/c19-16-7-5-15(6-8-16)18(27)21-10-9-20-17(26)14-3-1-13(2-4-14)11-25-12-22-23-24-25/h1-8,12H,9-11H2,(H,20,26)(H,21,27)
• InChIKey: NSLMLQOJWYZCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[4-(1,2,3,4-tetrazol-1-ylmethyl)phenyl]formamido}ethyl)benzamide
• Synonyms: 4-fluoro-N-(2-{[4-(1H-tetrazol-1-ylmethyl)benzoyl]amino}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.560924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1702398
• LogD (pH = 7.4): 1.1702403
• Log P: 1.1702404
• Molar Refractivity: 110.4028 cm^3
• Polarizability: 35.4521 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.68
• LOG S: -3.32
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7