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

• ChemBase ID: 668967
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)COC)Cc1ccc(OC2Cc3c(C2)cccc3)cc1
• Canonical SMILES: COCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H30N2O4/c1-30-17-24(28)27(23-8-4-5-13-26-25(23)29)16-18-9-11-21(12-10-18)31-22-14-19-6-2-3-7-20(19)15-22/h2-3,6-7,9-12,22-23H,4-5,8,13-17H2,1H3,(H,26,29)/t23-/m0/s1
• InChIKey: CLWHJXYELVXUKV-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.879573
• LogD (pH = 7.4): 2.879573
• Log P: 2.879573
• Molar Refractivity: 118.8267 cm^3
• Polarizability: 46.03088 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.59
• LOG S: -3.19
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6