N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide

• ChemBase ID: 341705
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CC)Cc1ccc(cc1)OCCCc1cnccc1
• Canonical SMILES: CCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-2-23(28)27(22-9-3-4-15-26-24(22)29)18-20-10-12-21(13-11-20)30-16-6-8-19-7-5-14-25-17-19/h5,7,10-14,17,22H,2-4,6,8-9,15-16,18H2,1H3,(H,26,29)/t22-/m0/s1
• InChIKey: GWBMXZULRUMWCN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-({4-[3-(pyridin-3-yl)propoxy]phenyl}methyl)propanamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-{4-[3-(3-pyridinyl)propoxy]benzyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6021879
• LogD (pH = 7.4): 2.876007
• Log P: 2.8814712
• Molar Refractivity: 116.4645 cm^3
• Polarizability: 45.24771 Å^3
• Polar Surface Area: 71.53 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: 2.99
• LOG S: -3.16
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8