propan-2-yl 2-chloro-5-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-amido)benzoate

• ChemBase ID: 513502
• Molecular Formular: C18H20ClNO5
• Molecular Mass: 365.8081
• Monoisotopic Mass: 365.10300043
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)C1=CC(=O)CC(O1)(C)C)C
• InChI: InChI=1S/C18H20ClNO5/c1-10(2)24-17(23)13-7-11(5-6-14(13)19)20-16(22)15-8-12(21)9-18(3,4)25-15/h5-8,10H,9H2,1-4H3,(H,20,22)
• InChIKey: KHBLVYZOWXHVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-amido)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-(6,6-dimethyl-4-oxo-5H-pyran-2-amido)benzoate
• Synonyms: isopropyl 2-chloro-5-{[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.278447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3335807
• LogD (pH = 7.4): 3.3335755
• Log P: 3.333581
• Molar Refractivity: 96.3488 cm^3
• Polarizability: 36.11794 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.6
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 5