N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide

• ChemBase ID: 430243
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(c1cc(nc(c1)C)C)N(CC1OCCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cc(C)nc(c1)C)CC1CCCO1
• InChI: InChI=1S/C22H28N2O3/c1-16-13-19(14-17(2)23-16)22(25)24(15-21-5-4-12-27-21)11-10-18-6-8-20(26-3)9-7-18/h6-9,13-14,21H,4-5,10-12,15H2,1-3H3
• InChIKey: VHOLBJWZWCKMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyridine-4-carboxamide
• Synonyms: N-[2-(4-methoxyphenyl)ethyl]-2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)isonicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.517937
• LogD (pH = 7.4): 2.589365
• Log P: 2.5903583
• Molar Refractivity: 106.0414 cm^3
• Polarizability: 40.756775 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.21
• LOG S: -3.77
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 7