N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide

• ChemBase ID: 470050
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(C(C1)(C)C)(C(=O)NCCNC(=O)c1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1(C)C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-20(2)14-21(20,16-6-8-17(27-3)9-7-16)19(26)24-12-11-23-18(25)15-5-4-10-22-13-15/h4-10,13H,11-12,14H2,1-3H3,(H,23,25)(H,24,26)
• InChIKey: OZMZANNJCGMNPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-(2-{[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]formamido}ethyl)pyridine-3-carboxamide
• Synonyms: N-[2-({[1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]carbonyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.56
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.7456605
• LogD (pH = 7.4): 1.7506971
• Log P: 1.750762
• Molar Refractivity: 102.7519 cm^3
• Polarizability: 39.58834 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.806388
• H Acceptors: 4