1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 447631
• Molecular Formular: C24H37N3O3S
• Molecular Mass: 447.63388
• Monoisotopic Mass: 447.25556306
• SMILES: n1c(csc1C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1csc(n1)C)C
• InChI: InChI=1S/C24H37N3O3S/c1-19-25-21(18-31-19)15-26(2)14-20-9-10-23(24(13-20)29-3)30-17-22(28)16-27-11-7-5-4-6-8-12-27/h9-10,13,18,22,28H,4-8,11-12,14-17H2,1-3H3
• InChIKey: SYKPBVOTYVCDMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-[2-methoxy-4-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079112
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1352247
• LogD (pH = 7.4): 1.2662011
• Log P: 3.3149157
• Molar Refractivity: 126.5922 cm^3
• Polarizability: 49.529354 Å^3
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.84
• LOG S: -2.99
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 9