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

• ChemBase ID: 313641
• Molecular Formular: C20H25ClN4O2
• Molecular Mass: 388.8911
• Monoisotopic Mass: 388.16660374
• SMILES: c1(c2c(cc(c1)Cl)CC(O2)CNC(=O)CCN(CC)CC)c1ncccn1
• Canonical SMILES: CCN(CCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ncccn1)CC
• InChI: InChI=1S/C20H25ClN4O2/c1-3-25(4-2)9-6-18(26)24-13-16-11-14-10-15(21)12-17(19(14)27-16)20-22-7-5-8-23-20/h5,7-8,10,12,16H,3-4,6,9,11,13H2,1-2H3,(H,24,26)
• InChIKey: YVZGQXXDSMRERY-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-(diethylamino)propanamide
• IUPAC Traditional name: N-{[5-chloro-7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(diethylamino)propanamide
• Synonyms: N~1~-{[5-chloro-7-(2-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-N~3~,N~3~-diethyl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.802916
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8183534
• LogD (pH = 7.4): 0.43213946
• Log P: 2.7178335
• Molar Refractivity: 117.4004 cm^3
• Polarizability: 41.776398 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -3.76
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5