7-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 831968
• Molecular Formular: C18H20N4O5
• Molecular Mass: 372.3752
• Monoisotopic Mass: 372.14336976
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)c2cc3c(NC(=O)CO3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C18H20N4O5/c1-25-8-6-15-20-17(27-21-15)13-3-2-7-22(13)18(24)11-4-5-12-14(9-11)26-10-16(23)19-12/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,19,23)/t13-/m0/s1
• InChIKey: AAIUPLSYCXWANE-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-({(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}carbonyl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.361583
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8077035
• LogD (pH = 7.4): 0.8076583
• Log P: 0.80770415
• Molar Refractivity: 97.3161 cm^3
• Polarizability: 35.616905 Å^3
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.65
• LOG S: -2.67
• Polar Surface Area: 106.79 Å^2
• Rotatable Bonds: 5