3-(2-oxo-1,2-dihydropyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase ID: 847482
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: n1(c(=O)cccc1)CCC(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(CCn1ccccc1=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O3/c22-18(8-11-21-10-4-3-7-19(21)23)20-14-15-9-12-24-17-6-2-1-5-16(17)13-15/h1-7,10,15H,8-9,11-14H2,(H,20,22)
• InChIKey: JTQJGCFGIFVLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-1,2-dihydropyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-oxopyridin-1-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• Synonyms: 3-(2-oxopyridin-1(2H)-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5637391
• LogD (pH = 7.4): 1.5637392
• Log P: 1.5637392
• Molar Refractivity: 93.6167 cm^3
• Polarizability: 35.42078 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -2.96
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 5