N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pent-4-enamide

• ChemBase ID: 456112
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC=C)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: C=CCCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C24H29N3O3/c1-2-3-10-23(28)27(22-9-5-7-16-26-24(22)29)17-19-11-13-21(14-12-19)30-18-20-8-4-6-15-25-20/h2,4,6,8,11-15,22H,1,3,5,7,9-10,16-18H2,(H,26,29)/t22-/m0/s1
• InChIKey: XUCOMDSZBWXISW-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pent-4-enamide
• IUPAC Traditional name: N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pent-4-enamide
• Synonyms: N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.806988
• LogD (pH = 7.4): 2.8147624
• Log P: 2.8148625
• Molar Refractivity: 115.8324 cm^3
• Polarizability: 45.07855 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: 2.85
• LOG S: -3.47
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 9