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

• ChemBase ID: 578737
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C(=O)(NCC1Cc2c(OCC1)cccc2)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H22N2O2/c22-19(8-7-15-4-3-10-20-13-15)21-14-16-9-11-23-18-6-2-1-5-17(18)12-16/h1-6,10,13,16H,7-9,11-12,14H2,(H,21,22)
• InChIKey: ROWCNSTUZXOART-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.498475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3541837
• LogD (pH = 7.4): 2.4447732
• Log P: 2.4460955
• Molar Refractivity: 89.7004 cm^3
• Polarizability: 34.910286 Å^3
• Polar Surface Area: 51.22 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: 2.35
• LOG S: -2.17
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5