4-fluoro-N-(2-{[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]formamido}ethyl)benzamide

• ChemBase ID: 498147
• Molecular Formular: C19H19FN4O3
• Molecular Mass: 370.3775632
• Monoisotopic Mass: 370.14411871
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NCCNC(=O)c1ccc(cc1)F)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NCCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O3/c20-15-4-1-13(2-5-15)18(26)21-7-8-22-19(27)14-3-6-17-16(11-14)23-12-24(17)9-10-25/h1-6,11-12,25H,7-10H2,(H,21,26)(H,22,27)
• InChIKey: ZKZIOIHPLBCVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(2-{[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-5-yl]formamido}ethyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(2-{[1-(2-hydroxyethyl)-1,3-benzodiazol-5-yl]formamido}ethyl)benzamide
• Synonyms: N-{2-[(4-fluorobenzoyl)amino]ethyl}-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355009
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8192666
• LogD (pH = 7.4): 0.885205
• Log P: 0.8861336
• Molar Refractivity: 98.4131 cm^3
• Polarizability: 37.499817 Å^3
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -3.04
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 7