N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 316999
• Molecular Formular: C18H15ClN4O2S2
• Molecular Mass: 418.9203
• Monoisotopic Mass: 418.03249542
• SMILES: c1(nc(sc1)SC)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: CSc1scc(n1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C18H15ClN4O2S2/c1-26-18-23-15(8-27-18)17(24)22-7-13-3-11-2-10(4-14(19)16(11)25-13)12-5-20-9-21-6-12/h2,4-6,8-9,13H,3,7H2,1H3,(H,22,24)
• InChIKey: BNEXAXVJDJIHDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 3.4761374
• Molar Refractivity: 107.239 cm^3
• Polarizability: 42.01142 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.21228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4761128
• LogD (pH = 7.4): 3.476137

供应商提供(Chembridge)

• Log P: 3.49
• LOG S: -6.28
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1