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

• ChemBase ID: 473442
• Molecular Formular: C26H33N5O4S
• Molecular Mass: 511.63632
• Monoisotopic Mass: 511.22532556
• SMILES: N(C(=O)Cn1nc(cc1)C)([C@@H]1C(=O)NCCCC1)Cc1cc(c(cc1)OCCc1c(ncs1)C)OC
• Canonical SMILES: COc1cc(ccc1OCCc1scnc1C)CN([C@H]1CCCCNC1=O)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C26H33N5O4S/c1-18-9-12-30(29-18)16-25(32)31(21-6-4-5-11-27-26(21)33)15-20-7-8-22(23(14-20)34-3)35-13-10-24-19(2)28-17-36-24/h7-9,12,14,17,21H,4-6,10-11,13,15-16H2,1-3H3,(H,27,33)/t21-/m0/s1
• InChIKey: RBWFNAZHABCNEY-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.737359
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9506344
• LogD (pH = 7.4): 1.9527482
• Log P: 1.9527754
• Molar Refractivity: 148.5449 cm^3
• Polarizability: 52.728355 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.09
• LOG S: -4.06
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 9