methyl 3-({[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate

• ChemBase ID: 646350
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)c1cc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C22H19N3O4/c1-28-22(27)16-6-2-5-15(8-16)21(26)25-12-18-9-14-4-3-7-19(20(14)29-18)17-10-23-13-24-11-17/h2-8,10-11,13,18H,9,12H2,1H3,(H,25,26)
• InChIKey: RCGDXSZSRNBVEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• IUPAC Traditional name: methyl 3-({[7-(pyrimidin-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• Synonyms: methyl 3-[({[7-(5-pyrimidinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22278
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5184422
• LogD (pH = 7.4): 2.518459
• Log P: 2.5184593
• Molar Refractivity: 107.3909 cm^3
• Polarizability: 41.805237 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -5.51
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 5