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

• ChemBase ID: 652865
• Molecular Formular: C25H33N3O4S
• Molecular Mass: 471.61222
• Monoisotopic Mass: 471.21917755
• SMILES: N([C@@H]1C(=O)NCCCC1)(C(=O)CCC=C)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: C=CCCC(=O)N([C@H]1CCCCNC1=O)Cc1ccc(c(c1)OC)OCCc1scnc1C
• InChI: InChI=1S/C25H33N3O4S/c1-4-5-9-24(29)28(20-8-6-7-13-26-25(20)30)16-19-10-11-21(22(15-19)31-3)32-14-12-23-18(2)27-17-33-23/h4,10-11,15,17,20H,1,5-9,12-14,16H2,2-3H3,(H,26,30)/t20-/m0/s1
• InChIKey: JPNVUWPPCRVAJB-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]pent-4-enamide
• IUPAC Traditional name: N-({3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]pent-4-enamide
• Synonyms: N-{3-methoxy-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzyl}-N-[(3S)-2-oxo-3-azepanyl]-4-pentenamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.971473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0034
• LogD (pH = 7.4): 3.0046394
• Log P: 3.0046554
• Molar Refractivity: 129.4241 cm^3
• Polarizability: 49.817326 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.21
• LOG S: -3.98
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10