3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 836344
• Molecular Formular: C20H22FN3O4
• Molecular Mass: 387.4047832
• Monoisotopic Mass: 387.15943442
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)Nc1cc(ccc1O)F)C
• Canonical SMILES: O=C(Nc1cc(F)ccc1O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C20H22FN3O4/c1-23(2)20(27)12-4-7-18-16(8-12)24(3)14(11-28-18)10-19(26)22-15-9-13(21)5-6-17(15)25/h4-9,14,25H,10-11H2,1-3H3,(H,22,26)
• InChIKey: HSBJDWVBLASPLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(5-fluoro-2-hydroxyphenyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.513179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0978675
• LogD (pH = 7.4): 2.0662653
• Log P: 2.0982876
• Molar Refractivity: 104.7814 cm^3
• Polarizability: 38.27564 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.5
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4