methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 510353
• Molecular Formular: C22H19ClN2O5
• Molecular Mass: 426.84966
• Monoisotopic Mass: 426.0982494
• SMILES: c1(noc(c1)C)C(=O)NCC1Oc2c(cc(cc2c2ccc(C(=O)OC)cc2)Cl)C1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1noc(c1)C
• InChI: InChI=1S/C22H19ClN2O5/c1-12-7-19(25-30-12)21(26)24-11-17-9-15-8-16(23)10-18(20(15)29-17)13-3-5-14(6-4-13)22(27)28-2/h3-8,10,17H,9,11H2,1-2H3,(H,24,26)
• InChIKey: BYUKDBPCGFLKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-chloro-2-{[(5-methyl-1,2-oxazol-3-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 4-[5-chloro-2-({[(5-methyl-3-isoxazolyl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9959714
• LogD (pH = 7.4): 3.9959676
• Log P: 3.9959714
• Molar Refractivity: 111.7511 cm^3
• Polarizability: 43.242603 Å^3
• Polar Surface Area: 90.66 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: 4.69
• LOG S: -7.28
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 5