(2E)-N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 464920
• Molecular Formular: C20H16ClN3O2S
• Molecular Mass: 397.87794
• Monoisotopic Mass: 397.06517545
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)/C=C/c1sccc1
• Canonical SMILES: O=C(/C=C/c1cccs1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H16ClN3O2S/c21-18-8-13(15-9-22-12-23-10-15)6-14-7-16(26-20(14)18)11-24-19(25)4-3-17-2-1-5-27-17/h1-6,8-10,12,16H,7,11H2,(H,24,25)/b4-3+
• InChIKey: QYBNHZPGNDCEML-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.435766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.537141
• LogD (pH = 7.4): 3.5371656
• Log P: 3.5371659
• Molar Refractivity: 106.806 cm^3
• Polarizability: 41.655582 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -6.23
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5