N-{3-[4-({3-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

• ChemBase ID: 507793
• Molecular Formular: C24H34N4O5S
• Molecular Mass: 490.61556
• Monoisotopic Mass: 490.22499121
• SMILES: S1(=O)(=O)CC(N(CCC(=O)NCc2nc(oc2C)c2cc(NC(=O)CC(C)C)ccc2)C)CC1
• Canonical SMILES: CC(CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)CCN(C1CCS(=O)(=O)C1)C)C)C
• InChI: InChI=1S/C24H34N4O5S/c1-16(2)12-23(30)26-19-7-5-6-18(13-19)24-27-21(17(3)33-24)14-25-22(29)8-10-28(4)20-9-11-34(31,32)15-20/h5-7,13,16,20H,8-12,14-15H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: FWDMDCVRZPRHDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[4-({3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide
• IUPAC Traditional name: N-{3-[4-({3-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]propanamido}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide
• Synonyms: N-{3-[4-({[N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanyl]amino}methyl)-5-methyl-1,3-oxazol-2-yl]phenyl}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4783535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.83181995
• LogD (pH = 7.4): 0.5776247
• Log P: 0.7439845
• Molar Refractivity: 141.7326 cm^3
• Polarizability: 51.534554 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.07
• LOG S: -4.16
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 9