N-(furan-2-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 851624
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCc2occc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccco1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(20-10-11-22(24-16-20)25-17-21-9-5-15-28-21)26-13-4-8-19(12-14-26)18-6-2-1-3-7-18/h1-3,5-7,9-11,15-16,19H,4,8,12-14,17H2,(H,24,25)
• InChIKey: AHJOYUZYYWNNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-(2-furylmethyl)-5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.60169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5088165
• LogD (pH = 7.4): 3.6196501
• Log P: 3.621279
• Molar Refractivity: 111.6703 cm^3
• Polarizability: 41.612614 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.19
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5