1-[4-({[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 540378
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: n1c([nH]c2c1cccc2)CCNCc1cc(c(OCC(CN(C(C)C)C)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2nc3c([nH]2)cccc3)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C24H34N4O3/c1-17(2)28(3)15-19(29)16-31-22-10-9-18(13-23(22)30-4)14-25-12-11-24-26-20-7-5-6-8-21(20)27-24/h5-10,13,17,19,25,29H,11-12,14-16H2,1-4H3,(H,26,27)
• InChIKey: ZSBOATLLYRDGCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.429253
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.082941
• LogD (pH = 7.4): -1.0293088
• Log P: 2.6988552
• Molar Refractivity: 122.9309 cm^3
• Polarizability: 49.455498 Å^3
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.57
• LOG S: -3.22
• Polar Surface Area: 82.64 Å^2
• Rotatable Bonds: 10