2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide

• ChemBase ID: 854301
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(N(Cc1ncccc1)CCc1ccccc1)C1CC(OCC1)(C)C
• Canonical SMILES: O=C(C1CCOC(C1)(C)C)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-22(2)16-19(12-15-26-22)21(25)24(17-20-10-6-7-13-23-20)14-11-18-8-4-3-5-9-18/h3-10,13,19H,11-12,14-17H2,1-2H3
• InChIKey: INAPVUMBLNXPBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• IUPAC Traditional name: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• Synonyms: 2,2-dimethyl-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.118941
• LogD (pH = 7.4): 3.1364007
• Log P: 3.1366282
• Molar Refractivity: 103.3681 cm^3
• Polarizability: 40.457333 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -2.99
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6