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

• ChemBase ID: 709584
• Molecular Formular: C22H29N3O4S
• Molecular Mass: 431.54836
• Monoisotopic Mass: 431.18787742
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)C)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-21(30-14-24-15)9-11-29-19-8-7-17(12-20(19)28-3)13-25(16(2)26)18-6-4-5-10-23-22(18)27/h7-8,12,14,18H,4-6,9-11,13H2,1-3H3,(H,23,27)/t18-/m0/s1
• InChIKey: JVFHUOFHHWKZBI-SFHVURJKSA-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]acetamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.717715
• LogD (pH = 7.4): 1.7189543
• Log P: 1.7189703
• Molar Refractivity: 115.5511 cm^3
• Polarizability: 44.556587 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -2.44
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7