3-chloro-N-(4-methoxy-3-pentanamidophenyl)pyridine-4-carboxamide

• ChemBase ID: 602402
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C(=O)(c1c(Cl)cncc1)Nc1cc(NC(=O)CCCC)c(cc1)OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)c1ccncc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-3-4-5-17(23)22-15-10-12(6-7-16(15)25-2)21-18(24)13-8-9-20-11-14(13)19/h6-11H,3-5H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: RNADYNWRBGINGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-methoxy-3-pentanamidophenyl)pyridine-4-carboxamide
• IUPAC Traditional name: 3-chloro-N-(4-methoxy-3-pentanamidophenyl)pyridine-4-carboxamide
• Synonyms: 3-chloro-N-[4-methoxy-3-(pentanoylamino)phenyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.895665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1212084
• LogD (pH = 7.4): 3.121202
• Log P: 3.121215
• Molar Refractivity: 99.3945 cm^3
• Polarizability: 36.894665 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.43
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7