1-[2-methoxy-4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 864155
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: n1c(cc(o1)C)CN(Cc1cc(c(OCC(CN2CCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCC1)O)CN(Cc1noc(c1)C)C
• InChI: InChI=1S/C21H31N3O4/c1-16-10-18(22-28-16)13-23(2)12-17-6-7-20(21(11-17)26-3)27-15-19(25)14-24-8-4-5-9-24/h6-7,10-11,19,25H,4-5,8-9,12-15H2,1-3H3
• InChIKey: NXSDQKWHGAAYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-methoxy-4-({methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}methyl)phenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[2-methoxy-4-({methyl[(5-methylisoxazol-3-yl)methyl]amino}methyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07895
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.428988
• LogD (pH = 7.4): 0.2523337
• Log P: 1.7634588
• Molar Refractivity: 109.7318 cm^3
• Polarizability: 42.223892 Å^3
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -3.0
• Polar Surface Area: 71.2 Å^2
• Rotatable Bonds: 10