N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 472309
• Molecular Formular: C20H22N2O2
• Molecular Mass: 322.40088
• Monoisotopic Mass: 322.16812795
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(c1ccnc(c1)CC1CCOc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C20H22N2O2/c23-20(22-17-5-6-17)16-7-9-21-18(13-16)12-14-8-10-24-19-4-2-1-3-15(19)11-14/h1-4,7,9,13-14,17H,5-6,8,10-12H2,(H,22,23)
• InChIKey: OWAKEUYCKIZHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372368
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7969832
• LogD (pH = 7.4): 2.8060002
• Log P: 2.8061166
• Molar Refractivity: 92.883 cm^3
• Polarizability: 35.653152 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.11
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4