N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 824195
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C(=O)(N1CCN(c2c(cncc2)C)CCC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N5O2/c1-14-13-21-7-6-17(14)23-8-3-9-24(11-10-23)19(26)22-16-5-2-4-15(12-16)18(20)25/h2,4-7,12-13H,3,8-11H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: GWZIWMFRYCUGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-carbamoylphenyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide
• Synonyms: N-[3-(aminocarbonyl)phenyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.032095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28488538
• LogD (pH = 7.4): 0.3450843
• Log P: 1.2693516
• Molar Refractivity: 102.7678 cm^3
• Polarizability: 37.419952 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.55
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3