1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase ID: 753797
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: N(CC(COc1c(cc(cc1)CNCCOc1cnccc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCCOc2cccnc2)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C22H33N3O4/c1-17(2)25(3)15-19(26)16-29-21-8-7-18(12-22(21)27-4)13-24-10-11-28-20-6-5-9-23-14-20/h5-9,12,14,17,19,24,26H,10-11,13,15-16H2,1-4H3
• InChIKey: HPAIFBFUQNMKBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC Traditional name: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[isopropyl(methyl)amino]-3-[2-methoxy-4-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079109
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.602734
• LogD (pH = 7.4): -1.6149882
• Log P: 1.8043219
• Molar Refractivity: 113.7767 cm^3
• Polarizability: 44.980946 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.25
• LOG S: -2.03
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 11