1-(azepan-1-yl)-3-[3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 368562
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: n1n(c2c(c1)cccc2)CCCNCc1cc(OCC(CN2CCCCCC2)O)ccc1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCn1ncc2c1cccc2
• InChI: InChI=1S/C26H36N4O2/c31-24(20-29-14-5-1-2-6-15-29)21-32-25-11-7-9-22(17-25)18-27-13-8-16-30-26-12-4-3-10-23(26)19-28-30/h3-4,7,9-12,17,19,24,27,31H,1-2,5-6,8,13-16,18,20-21H2
• InChIKey: KMZYCZFXIQMYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({[3-(indazol-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({[3-(1H-indazol-1-yl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.140761
• LogD (pH = 7.4): -0.69497097
• Log P: 3.3655863
• Molar Refractivity: 140.6793 cm^3
• Polarizability: 51.752296 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.45
• LOG S: -4.48
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 11