N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethylbenzamide

• ChemBase ID: 346408
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)c1cc(c(cc1)C)C
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1ccc(c(c1)C)C)c1cnccn1
• InChI: InChI=1S/C22H20ClN3O2/c1-13-3-4-15(7-14(13)2)22(27)26-11-18-9-17-8-16(10-19(23)21(17)28-18)20-12-24-5-6-25-20/h3-8,10,12,18H,9,11H2,1-2H3,(H,26,27)
• InChIKey: ZOFYYBNFCXGHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethylbenzamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethylbenzamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,4-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0198793
• LogD (pH = 7.4): 4.0198855
• Log P: 4.0198855
• Molar Refractivity: 108.9027 cm^3
• Polarizability: 42.79283 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: 4.4
• LOG S: -6.86
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4