5-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 421784
• Molecular Formular: C23H17N3O4
• Molecular Mass: 399.39878
• Monoisotopic Mass: 399.12190604
• SMILES: N1(C(=O)c2c(C1=O)ccc(C(=O)N1c3c(OCC1)cccc3)c2)Cc1cnccc1
• Canonical SMILES: O=C1c2ccc(cc2C(=O)N1Cc1cccnc1)C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C23H17N3O4/c27-21(25-10-11-30-20-6-2-1-5-19(20)25)16-7-8-17-18(12-16)23(29)26(22(17)28)14-15-4-3-9-24-13-15/h1-9,12-13H,10-11,14H2
• InChIKey: PRTPOEHJOVOYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
• Synonyms: 5-(2,3-dihydro-4H-1,4-benzoxazin-4-ylcarbonyl)-2-(3-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9788978
• LogD (pH = 7.4): 2.0496528
• Log P: 2.0506544
• Molar Refractivity: 109.8108 cm^3
• Polarizability: 40.921684 Å^3
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -2.76
• Polar Surface Area: 79.81 Å^2
• Rotatable Bonds: 3