1-(azepan-1-yl)-3-[3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 430437
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: n1c([nH]c2c1cccc2C)CN(Cc1cc(OCC(CN2CCCCCC2)O)ccc1)C
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CN(Cc1[nH]c2c(n1)cccc2C)C
• InChI: InChI=1S/C26H36N4O2/c1-20-9-7-12-24-26(20)28-25(27-24)18-29(2)16-21-10-8-11-23(15-21)32-19-22(31)17-30-13-5-3-4-6-14-30/h7-12,15,22,31H,3-6,13-14,16-19H2,1-2H3,(H,27,28)
• InChIKey: PSCSLHSPMBDSSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[3-({methyl[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[3-({methyl[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-[3-({methyl[(7-methyl-1H-benzimidazol-2-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.863412
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8226268
• LogD (pH = 7.4): 2.000697
• Log P: 4.0375347
• Molar Refractivity: 129.6798 cm^3
• Polarizability: 51.758068 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.62
• LOG S: -3.68
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 9