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

• ChemBase ID: 359703
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1ccc(cc1)OCCCc1cnccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCCCc1cccnc1
• InChI: InChI=1S/C29H33N3O4/c1-35-27-12-3-2-10-25(27)29(34)32(26-11-4-5-18-31-28(26)33)21-23-13-15-24(16-14-23)36-19-7-9-22-8-6-17-30-20-22/h2-3,6,8,10,12-17,20,26H,4-5,7,9,11,18-19,21H2,1H3,(H,31,33)/t26-/m0/s1
• InChIKey: VLFSVRSHDHLUOF-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5981553
• LogD (pH = 7.4): 3.8719742
• Log P: 3.8774385
• Molar Refractivity: 138.9713 cm^3
• Polarizability: 53.460693 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.25
• LOG S: -5.43
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9