N-{2-[(3-propanamidophenyl)formamido]ethyl}pyridine-4-carboxamide

• ChemBase ID: 837397
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: C(=O)(c1cc(NC(=O)CC)ccc1)NCCNC(=O)c1ccncc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C18H20N4O3/c1-2-16(23)22-15-5-3-4-14(12-15)18(25)21-11-10-20-17(24)13-6-8-19-9-7-13/h3-9,12H,2,10-11H2,1H3,(H,20,24)(H,21,25)(H,22,23)
• InChIKey: CLZCWCKNNBNIDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-propanamidophenyl)formamido]ethyl}pyridine-4-carboxamide
• IUPAC Traditional name: N-{2-[(3-propanamidophenyl)formamido]ethyl}pyridine-4-carboxamide
• Synonyms: N-(2-{[3-(propionylamino)benzoyl]amino}ethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6410222
• LogD (pH = 7.4): 0.6441331
• Log P: 0.6441732
• Molar Refractivity: 95.4302 cm^3
• Polarizability: 35.12076 Å^3
• Polar Surface Area: 100.19 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: 1.06
• LOG S: -2.59
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 7