2-[4-(dimethylamino)azepane-1-carbonyl]-6-methoxyphenol

• ChemBase ID: 843097
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)12-6-5-10-18(11-9-12)16(20)13-7-4-8-14(21-3)15(13)19/h4,7-8,12,19H,5-6,9-11H2,1-3H3
• InChIKey: WCPDENDCKQHZHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)azepane-1-carbonyl]-6-methoxyphenol
• IUPAC Traditional name: 2-[4-(dimethylamino)azepane-1-carbonyl]-6-methoxyphenol
• Synonyms: 2-{[4-(dimethylamino)-1-azepanyl]carbonyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.681639
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3980643
• LogD (pH = 7.4): -0.18812561
• Log P: 0.8878586
• Molar Refractivity: 83.4696 cm^3
• Polarizability: 31.818901 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.53
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3