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

• ChemBase ID: 397842
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H18ClN3O2/c1-13-3-2-4-14(5-13)21(26)25-11-18-7-16-6-15(8-19(22)20(16)27-18)17-9-23-12-24-10-17/h2-6,8-10,12,18H,7,11H2,1H3,(H,25,26)
• InChIKey: CKRQUPRJWVXONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.048794
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6324239
• LogD (pH = 7.4): 3.6324482
• Log P: 3.6324484
• Molar Refractivity: 105.2116 cm^3
• Polarizability: 41.030262 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -6.12
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4