N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 324935
• Molecular Formular: C22H26ClN3O4S
• Molecular Mass: 463.97754
• Monoisotopic Mass: 463.13325501
• SMILES: c1(C(=O)N([C@@H]2C(=O)NCCCC2)Cc2cc(OCC(=C)Cl)c(cc2)OC)nc(sc1)C
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1csc(n1)C)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C22H26ClN3O4S/c1-14(23)12-30-20-10-16(7-8-19(20)29-3)11-26(18-6-4-5-9-24-21(18)27)22(28)17-13-31-15(2)25-17/h7-8,10,13,18H,1,4-6,9,11-12H2,2-3H3,(H,24,27)/t18-/m0/s1
• InChIKey: PKXTXRNUWDTWDB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-2-methyl-N-[(3S)-2-oxoazepan-3-yl]-1,3-thiazole-4-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-2-methyl-N-[(3S)-2-oxo-3-azepanyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1351595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.773126
• LogD (pH = 7.4): 2.773128
• Log P: 2.7731287
• Molar Refractivity: 120.3156 cm^3
• Polarizability: 46.07183 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: 3.39
• LOG S: -4.6
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7