N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 450306
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: n1c(oc2c1ccc(c2)C)CCCNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCCc1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C20H19N3O4/c1-12-4-6-15-17(9-12)27-19(23-15)3-2-8-21-20(25)13-5-7-14-16(10-13)26-11-18(24)22-14/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,25)(H,22,24)
• InChIKey: LCRPDKYKHJCECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[3-(6-methyl-1,3-benzoxazol-2-yl)propyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0122826
• LogD (pH = 7.4): 2.0122402
• Log P: 2.0122848
• Molar Refractivity: 99.9005 cm^3
• Polarizability: 38.372936 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -3.46
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5