N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide

• ChemBase ID: 324948
• Molecular Formular: C28H33N3O6
• Molecular Mass: 507.57812
• Monoisotopic Mass: 507.23693579
• SMILES: N(C(=O)c1oc(cc1)COC)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1ncccc1)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1ccccn1
• InChI: InChI=1S/C28H33N3O6/c1-34-19-22-10-12-25(37-22)28(33)31(23-8-4-6-15-30-27(23)32)18-20-9-11-24(26(17-20)35-2)36-16-13-21-7-3-5-14-29-21/h3,5,7,9-12,14,17,23H,4,6,8,13,15-16,18-19H2,1-2H3,(H,30,32)/t23-/m0/s1
• InChIKey: RIDTUPAMSJTJSD-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(pyridin-2-yl)ethoxy]phenyl}methyl)-5-(methoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]furan-2-carboxamide
• Synonyms: 5-(methoxymethyl)-N-{3-methoxy-4-[2-(2-pyridinyl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.314242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1307702
• LogD (pH = 7.4): 2.315708
• Log P: 2.3187177
• Molar Refractivity: 137.628 cm^3
• Polarizability: 52.898663 Å^3
• Polar Surface Area: 103.13 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: 2.35
• LOG S: -4.62
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 9