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

• ChemBase ID: 690727
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCCOc1cnccc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCOc1cccnc1)O)CC
• InChI: InChI=1S/C22H33N3O4/c1-4-25(5-2)16-19(26)17-29-21-9-8-18(13-22(21)27-3)14-24-11-12-28-20-7-6-10-23-15-20/h6-10,13,15,19,24,26H,4-5,11-12,14,16-17H2,1-3H3
• InChIKey: LWYUKFUTGZXHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079083
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.659606
• LogD (pH = 7.4): -1.6668954
• Log P: 1.7445548
• Molar Refractivity: 114.1065 cm^3
• Polarizability: 44.980946 Å^3
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.47
• LOG S: -1.99
• Polar Surface Area: 76.08 Å^2
• Rotatable Bonds: 10