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

• ChemBase ID: 513444
• Molecular Formular: C30H35N3O6
• Molecular Mass: 533.6154
• Monoisotopic Mass: 533.25258586
• SMILES: C(=O)(N([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OCCc1ccccn1)CN(C(=O)c1ccc(cc1OC)OC)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C30H35N3O6/c1-36-23-11-12-24(27(19-23)37-2)30(35)33(25-9-5-7-16-32-29(25)34)20-21-10-13-26(28(18-21)38-3)39-17-14-22-8-4-6-15-31-22/h4,6,8,10-13,15,18-19,25H,5,7,9,14,16-17,20H2,1-3H3,(H,32,34)/t25-/m0/s1
• InChIKey: RIGAKLLHRZBCLV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.468825
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.959403
• LogD (pH = 7.4): 3.144341
• Log P: 3.1473508
• Molar Refractivity: 146.7189 cm^3
• Polarizability: 56.67215 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.63
• LOG S: -5.15
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 8