2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase ID: 825801
• Molecular Formular: C24H36N2O4
• Molecular Mass: 416.55364
• Monoisotopic Mass: 416.26750764
• SMILES: N(C(=O)C(CC)CC)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC2(COC2)C)ccc1
• Canonical SMILES: CCC(C(=O)N([C@H]1CCCCNC1=O)Cc1cccc(c1)OCC1(C)COC1)CC
• InChI: InChI=1S/C24H36N2O4/c1-4-19(5-2)23(28)26(21-11-6-7-12-25-22(21)27)14-18-9-8-10-20(13-18)30-17-24(3)15-29-16-24/h8-10,13,19,21H,4-7,11-12,14-17H2,1-3H3,(H,25,27)/t21-/m0/s1
• InChIKey: VSAFOVOYTRLTDZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• IUPAC Traditional name: 2-ethyl-N-({3-[(3-methyloxetan-3-yl)methoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide
• Synonyms: 2-ethyl-N-{3-[(3-methyl-3-oxetanyl)methoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.296029
• LogD (pH = 7.4): 3.2960296
• Log P: 3.2960296
• Molar Refractivity: 116.6109 cm^3
• Polarizability: 45.80422 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.66
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7