3-(2-oxoazepan-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide

• ChemBase ID: 827528
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(c(CNC(=O)CCN2C(=O)CCCCC2)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(NCc1cccnc1Oc1ccccc1)CCN1CCCCCC1=O
• InChI: InChI=1S/C21H25N3O3/c25-19(12-15-24-14-6-2-5-11-20(24)26)23-16-17-8-7-13-22-21(17)27-18-9-3-1-4-10-18/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,23,25)
• InChIKey: UCJDQDCGPDRSEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxoazepan-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-oxoazepan-1-yl)-N-[(2-phenoxypyridin-3-yl)methyl]propanamide
• Synonyms: 3-(2-oxo-1-azepanyl)-N-[(2-phenoxy-3-pyridinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2664132
• LogD (pH = 7.4): 2.266478
• Log P: 2.266479
• Molar Refractivity: 102.8695 cm^3
• Polarizability: 39.862225 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.45
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7