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

• ChemBase ID: 410885
• Molecular Formular: C24H19ClN4O3
• Molecular Mass: 446.88566
• Monoisotopic Mass: 446.11456817
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1c(C)onc1c1ccccc1)c1cncnc1
• InChI: InChI=1S/C24H19ClN4O3/c1-14-21(22(29-32-14)15-5-3-2-4-6-15)24(30)28-12-19-8-17-7-16(9-20(25)23(17)31-19)18-10-26-13-27-11-18/h2-7,9-11,13,19H,8,12H2,1H3,(H,28,30)
• InChIKey: WQXSHWFFIFVZQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• Synonyms: N-{[7-chloro-5-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-3-phenyl-4-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.824713
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.716184
• LogD (pH = 7.4): 3.716209
• Log P: 3.7162094
• Molar Refractivity: 121.5263 cm^3
• Polarizability: 47.972603 Å^3
• Polar Surface Area: 90.14 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: 3.59
• LOG S: -6.8
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5