4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol

• ChemBase ID: 321759
• Molecular Formular: C17H27NO4
• Molecular Mass: 309.40058
• Monoisotopic Mass: 309.19400835
• SMILES: N1(CCC(O)(CO)CCC1)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C17H27NO4/c1-21-15-6-2-3-7-16(15)22-13-5-11-18-10-4-8-17(20,14-19)9-12-18/h2-3,6-7,19-20H,4-5,8-14H2,1H3
• InChIKey: YZRMMQDGNVBQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
• IUPAC Traditional name: 4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.83645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3584533
• LogD (pH = 7.4): -0.7336433
• Log P: 0.80559653
• Molar Refractivity: 86.4197 cm^3
• Polarizability: 33.97902 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.24
• LOG S: -1.51
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7