N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

• ChemBase ID: 848507
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: c1(nc(c(o1)C)CN(CCC(c1oc(cc1)C)C)C)c1c(NS(=O)(=O)C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1NS(=O)(=O)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C22H29N3O4S/c1-15(21-11-10-16(2)28-21)12-13-25(4)14-20-17(3)29-22(23-20)18-8-6-7-9-19(18)24-30(5,26)27/h6-11,15,24H,12-14H2,1-5H3
• InChIKey: UOTZOBJXVQLBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[5-methyl-4-({methyl[3-(5-methylfuran-2-yl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide
• Synonyms: N-{2-[5-methyl-4-({methyl[3-(5-methyl-2-furyl)butyl]amino}methyl)-1,3-oxazol-2-yl]phenyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3874445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.028251901
• LogD (pH = 7.4): 1.5827606
• Log P: 1.7065368
• Molar Refractivity: 127.8572 cm^3
• Polarizability: 46.22155 Å^3
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -4.12
• Polar Surface Area: 88.58 Å^2
• Rotatable Bonds: 8