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

• ChemBase ID: 408008
• Molecular Formular: C29H33N3O5
• Molecular Mass: 503.58942
• Monoisotopic Mass: 503.24202117
• SMILES: N(C(=O)c1ccc(cc1)OC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C29H33N3O5/c1-35-24-12-10-22(11-13-24)29(34)32(25-8-4-6-17-31-28(25)33)20-21-9-14-26(27(19-21)36-2)37-18-15-23-7-3-5-16-30-23/h3,5,7,9-14,16,19,25H,4,6,8,15,17-18,20H2,1-2H3,(H,31,33)/t25-/m0/s1
• InChIKey: NSVKGBGTZVZTKG-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.542239
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.1170743
• LogD (pH = 7.4): 3.3020122
• Log P: 3.305022
• Molar Refractivity: 140.2557 cm^3
• Polarizability: 54.141434 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -5.19
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 8