1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 444252
• Molecular Formular: C23H40N2O3
• Molecular Mass: 392.5753
• Monoisotopic Mass: 392.30389315
• SMILES: N(CC(COc1c(cc(CNC2CCCCCCC2)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNC2CCCCCCC2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C23H40N2O3/c1-18(2)25(3)16-21(26)17-28-22-13-12-19(14-23(22)27-4)15-24-20-10-8-6-5-7-9-11-20/h12-14,18,20-21,24,26H,5-11,15-17H2,1-4H3
• InChIKey: QFLHEPOHBJNOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]propan-2-ol
• Synonyms: 1-{4-[(cyclooctylamino)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.462468
• LogD (pH = 7.4): -0.2739613
• Log P: 4.0663524
• Molar Refractivity: 115.5976 cm^3
• Polarizability: 45.9368 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.43
• LOG S: -3.1
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 8