N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide

• ChemBase ID: 736352
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(C1N(C)CCCCC1)N(Cc1ccc(cc1)OC)CCCOC
• Canonical SMILES: COCCCN(C(=O)C1CCCCCN1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H32N2O3/c1-21-13-6-4-5-8-19(21)20(23)22(14-7-15-24-2)16-17-9-11-18(25-3)12-10-17/h9-12,19H,4-8,13-16H2,1-3H3
• InChIKey: UAQKQPDYPDUCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-N-(3-methoxypropyl)-1-methylazepane-2-carboxamide
• Synonyms: N-(4-methoxybenzyl)-N-(3-methoxypropyl)-1-methyl-2-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3414068
• LogD (pH = 7.4): 1.4290626
• Log P: 2.3952394
• Molar Refractivity: 101.1613 cm^3
• Polarizability: 39.48027 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.47
• LOG S: -3.85
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8