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

• ChemBase ID: 326360
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)c1cc(cc(c1)C)C)c1ncccn1
• Canonical SMILES: Clc1cc2CC(Oc2c(c1)c1ncccn1)CNC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C22H20ClN3O2/c1-13-6-14(2)8-16(7-13)22(27)26-12-18-10-15-9-17(23)11-19(20(15)28-18)21-24-4-3-5-25-21/h3-9,11,18H,10,12H2,1-2H3,(H,26,27)
• InChIKey: DOSZGQNSOQAMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.125021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6663527
• LogD (pH = 7.4): 4.6663647
• Log P: 4.6663647
• Molar Refractivity: 120.5277 cm^3
• Polarizability: 42.102596 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: 4.45
• LOG S: -6.57
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4