N-(furan-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine

• ChemBase ID: 841520
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C(=O)(N1CCC(c2ccccc2)CCC1)c1cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccoc1)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(21-8-9-22(25-16-21)24-15-18-11-14-28-17-18)26-12-4-7-20(10-13-26)19-5-2-1-3-6-19/h1-3,5-6,8-9,11,14,16-17,20H,4,7,10,12-13,15H2,(H,24,25)
• InChIKey: YROICXMKVBFYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• IUPAC Traditional name: N-(furan-3-ylmethyl)-5-(4-phenylazepane-1-carbonyl)pyridin-2-amine
• Synonyms: N-(3-furylmethyl)-5-[(4-phenylazepan-1-yl)carbonyl]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.940107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.584312
• LogD (pH = 7.4): 3.699574
• Log P: 3.701278
• Molar Refractivity: 111.7928 cm^3
• Polarizability: 41.6119 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