N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-3-carboxamide

• ChemBase ID: 417229
• Molecular Formular: C25H29N3O5S
• Molecular Mass: 483.57986
• Monoisotopic Mass: 483.18279204
• SMILES: N(C(=O)c1cocc1)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN(C(=O)c1ccoc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C25H29N3O5S/c1-17-23(34-16-27-17)9-12-33-21-7-6-18(13-22(21)31-2)14-28(25(30)19-8-11-32-15-19)20-5-3-4-10-26-24(20)29/h6-8,11,13,15-16,20H,3-5,9-10,12,14H2,1-2H3,(H,26,29)/t20-/m0/s1
• InChIKey: FBAPHFWCPZEPTL-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-3-carboxamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]furan-3-carboxamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.712135
• LogD (pH = 7.4): 2.713374
• Log P: 2.71339
• Molar Refractivity: 128.735 cm^3
• Polarizability: 48.987114 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.86
• LOG S: -4.36
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 8