N-[3-(aminomethyl)phenyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 442190
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CCC1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N4O3/c19-13-14-4-1-5-15(12-14)20-18(24)22-8-3-7-21(9-10-22)17(23)16-6-2-11-25-16/h1-2,4-6,11-12H,3,7-10,13,19H2,(H,20,24)
• InChIKey: KIVJDFGEJRGAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-(furan-2-carbonyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-(2-furoyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.33225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4323282
• LogD (pH = 7.4): -1.199719
• Log P: 0.49892595
• Molar Refractivity: 96.1126 cm^3
• Polarizability: 35.66711 Å^3
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.14
• LOG S: -3.13
• Polar Surface Area: 91.81 Å^2
• Rotatable Bonds: 3