4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 501183
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: C(=O)(N1CCC(O)(CO)CCC1)Nc1c(c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C21H26N2O4/c1-27-17-9-7-16(8-10-17)18-5-2-3-6-19(18)22-20(25)23-13-4-11-21(26,15-24)12-14-23/h2-3,5-10,24,26H,4,11-15H2,1H3,(H,22,25)
• InChIKey: RHZKRWPGDBAIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(hydroxymethyl)-N-[2-(4-methoxyphenyl)phenyl]azepane-1-carboxamide
• Synonyms: 4-hydroxy-4-(hydroxymethyl)-N-(4'-methoxybiphenyl-2-yl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7595625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8834058
• LogD (pH = 7.4): 1.883404
• Log P: 1.8834058
• Molar Refractivity: 105.5413 cm^3
• Polarizability: 41.361534 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.2
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 4