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

• ChemBase ID: 371084
• Molecular Formular: C20H23ClN4O3
• Molecular Mass: 402.87462
• Monoisotopic Mass: 402.1458683
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)CNC(=O)C(N1CCOCC1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C20H23ClN4O3/c1-13(25-2-4-27-5-3-25)20(26)24-11-17-7-15-6-14(8-18(21)19(15)28-17)16-9-22-12-23-10-16/h6,8-10,12-13,17H,2-5,7,11H2,1H3,(H,24,26)
• InChIKey: GANNOISTAQGGRI-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-(morpholin-4-yl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)propanamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.286491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1324375
• LogD (pH = 7.4): 1.4992021
• Log P: 1.5066149
• Molar Refractivity: 106.4973 cm^3
• Polarizability: 42.44068 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.33
• LOG S: -2.63
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5