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

• ChemBase ID: 399825
• Molecular Formular: C17H14ClN5O3
• Molecular Mass: 371.77776
• Monoisotopic Mass: 371.07851701
• SMILES: c1(nonc1C)C(=O)NCC1Oc2c(cc(cc2Cl)c2cncnc2)C1
• Canonical SMILES: Clc1cc(cc2c1OC(C2)CNC(=O)c1nonc1C)c1cncnc1
• InChI: InChI=1S/C17H14ClN5O3/c1-9-15(23-26-22-9)17(24)21-7-13-3-11-2-10(4-14(18)16(11)25-13)12-5-19-8-20-6-12/h2,4-6,8,13H,3,7H2,1H3,(H,21,24)
• InChIKey: XVXLVBVAGCMAEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.663491
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2250682
• LogD (pH = 7.4): 1.2250715
• Log P: 1.2250928
• Molar Refractivity: 94.7605 cm^3
• Polarizability: 36.232082 Å^3
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.63
• LOG S: -4.51
• Polar Surface Area: 103.03 Å^2
• Rotatable Bonds: 4