N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 428146
• Molecular Formular: C20H23ClN4O4S
• Molecular Mass: 450.93902
• Monoisotopic Mass: 450.11285392
• SMILES: N(C(=O)c1nsnc1)([C@@H]1C(=O)NCCCC1)Cc1cc(OCC(=C)Cl)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=C)Cl)CN(C(=O)c1nsnc1)[C@H]1CCCCNC1=O
• InChI: InChI=1S/C20H23ClN4O4S/c1-13(21)12-29-18-9-14(6-7-17(18)28-2)11-25(20(27)15-10-23-30-24-15)16-5-3-4-8-22-19(16)26/h6-7,9-10,16H,1,3-5,8,11-12H2,2H3,(H,22,26)/t16-/m0/s1
• InChIKey: SDMFOSZCVMAUAW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-({3-[(2-chloroprop-2-en-1-yl)oxy]-4-methoxyphenyl}methyl)-N-[(3S)-2-oxoazepan-3-yl]-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-{3-[(2-chloro-2-propen-1-yl)oxy]-4-methoxybenzyl}-N-[(3S)-2-oxo-3-azepanyl]-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.693015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3737228
• LogD (pH = 7.4): 2.373721
• Log P: 2.3737228
• Molar Refractivity: 115.4427 cm^3
• Polarizability: 43.529957 Å^3
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.28
• LOG S: -3.61
• Polar Surface Area: 93.65 Å^2
• Rotatable Bonds: 7