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

• ChemBase ID: 674241
• Molecular Formular: C24H33N3O4S
• Molecular Mass: 459.60152
• Monoisotopic Mass: 459.21917755
• SMILES: N(C(=O)C(C)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)C(C)C
• InChI: InChI=1S/C24H33N3O4S/c1-16(2)24(29)27(19-7-5-6-11-25-23(19)28)14-18-8-9-20(21(13-18)30-4)31-12-10-22-17(3)26-15-32-22/h8-9,13,15-16,19H,5-7,10-12,14H2,1-4H3,(H,25,28)/t19-/m0/s1
• InChIKey: GKXSVPRXQRBLGH-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.949444
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.961237
• LogD (pH = 7.4): 2.9624765
• Log P: 2.9624925
• Molar Refractivity: 124.7525 cm^3
• Polarizability: 48.226307 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -3.59
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7