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

• ChemBase ID: 599529
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: n1oc(cc1CC)CNCc1cc(c(OCC(CN2CCCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2onc(c2)CC)ccc1OCC(CN1CCCC1)O
• InChI: InChI=1S/C21H31N3O4/c1-3-17-11-19(28-23-17)13-22-12-16-6-7-20(21(10-16)26-2)27-15-18(25)14-24-8-4-5-9-24/h6-7,10-11,18,22,25H,3-5,8-9,12-15H2,1-2H3
• InChIKey: VJDSAEYEYLDACX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(3-ethyl-1,2-oxazol-5-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[4-({[(3-ethyl-5-isoxazolyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0596359
• LogD (pH = 7.4): 0.14014532
• Log P: 1.8512849
• Molar Refractivity: 108.9055 cm^3
• Polarizability: 42.221268 Å^3
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.02
• LOG S: -2.55
• Polar Surface Area: 79.99 Å^2
• Rotatable Bonds: 9