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

• ChemBase ID: 849855
• Molecular Formular: C27H31N3O4S2
• Molecular Mass: 525.68274
• Monoisotopic Mass: 525.17559849
• SMILES: N(C(=O)/C=C/c1sccc1)([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/c1cccs1
• InChI: InChI=1S/C27H31N3O4S2/c1-19-25(36-18-29-19)12-14-34-23-10-8-20(16-24(23)33-2)17-30(22-7-3-4-13-28-27(22)32)26(31)11-9-21-6-5-15-35-21/h5-6,8-11,15-16,18,22H,3-4,7,12-14,17H2,1-2H3,(H,28,32)/b11-9+/t22-/m0/s1
• InChIKey: FFPMNIKQFANGCQ-CRWWQRIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.81253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9900281
• LogD (pH = 7.4): 3.9912677
• Log P: 3.9912837
• Molar Refractivity: 142.8572 cm^3
• Polarizability: 54.46838 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.03
• LOG S: -5.39
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9