2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide

• ChemBase ID: 567102
• Molecular Formular: C31H32N2O5
• Molecular Mass: 512.59618
• Monoisotopic Mass: 512.23112213
• SMILES: N(C(=O)Cc1cc2c(OCO2)cc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)Cc1ccc2c(c1)OCO2)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C31H32N2O5/c34-30(16-22-10-13-28-29(15-22)37-20-36-28)33(27-7-3-4-14-32-31(27)35)19-21-8-11-25(12-9-21)38-26-17-23-5-1-2-6-24(23)18-26/h1-2,5-6,8-13,15,26-27H,3-4,7,14,16-20H2,(H,32,35)/t27-/m0/s1
• InChIKey: CSIIGCUDCMGAON-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-{[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl}-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[4-(2,3-dihydro-1H-inden-2-yloxy)benzyl]-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.607188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.511268
• LogD (pH = 7.4): 4.5112677
• Log P: 4.511268
• Molar Refractivity: 142.8621 cm^3
• Polarizability: 55.55238 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.59
• LOG S: -4.53
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7