4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide

• ChemBase ID: 578658
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C17H27N3O3/c1-19(2)13-17(22)8-5-10-20(11-9-17)16(21)18-14-6-4-7-15(12-14)23-3/h4,6-7,12,22H,5,8-11,13H2,1-3H3,(H,18,21)
• InChIKey: VQLHDCXYZQJIEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
• IUPAC Traditional name: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)azepane-1-carboxamide
• Synonyms: 4-[(dimethylamino)methyl]-4-hydroxy-N-(3-methoxyphenyl)-1-azepanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.987631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3306503
• LogD (pH = 7.4): -0.82189506
• Log P: 0.94492704
• Molar Refractivity: 92.1319 cm^3
• Polarizability: 35.015427 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.48
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4