2-ethyl-N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]butanamide

• ChemBase ID: 390984
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: N(C(=O)C(CC)CC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: CCC(C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1)CC
• InChI: InChI=1S/C27H37N3O4/c1-4-21(5-2)27(32)30(23-11-7-9-16-29-26(23)31)19-20-12-13-24(25(18-20)33-3)34-17-14-22-10-6-8-15-28-22/h6,8,10,12-13,15,18,21,23H,4-5,7,9,11,14,16-17,19H2,1-3H3,(H,29,31)/t23-/m0/s1
• InChIKey: FDRPVSBSOFJDPE-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5532303
• LogD (pH = 7.4): 3.7381687
• Log P: 3.7411783
• Molar Refractivity: 131.5254 cm^3
• Polarizability: 51.451115 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -3.96
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8