1-[benzyl(methyl)amino]-3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 533407
• Molecular Formular: C23H30N4O3
• Molecular Mass: 410.5093
• Monoisotopic Mass: 410.23179084
• SMILES: c1(nonc1C)CN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN(Cc1nonc1C)C
• InChI: InChI=1S/C23H30N4O3/c1-18-23(25-30-24-18)16-27(3)14-20-9-11-22(12-10-20)29-17-21(28)15-26(2)13-19-7-5-4-6-8-19/h4-12,21,28H,13-17H2,1-3H3
• InChIKey: AWVTXLOXKHJSJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5818712
• LogD (pH = 7.4): 1.1641821
• Log P: 2.3959146
• Molar Refractivity: 118.7106 cm^3
• Polarizability: 45.46426 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.03
• LOG S: -2.0
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 11