4-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 524769
• Molecular Formular: C20H21N3O5
• Molecular Mass: 383.39784
• Monoisotopic Mass: 383.14812079
• SMILES: N1(CC(=O)N2CCN(C(=O)c3occc3)CCC2)C(=O)COc2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)c1ccco1)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C20H21N3O5/c24-18(13-23-15-5-1-2-6-16(15)28-14-19(23)25)21-8-4-9-22(11-10-21)20(26)17-7-3-12-27-17/h1-3,5-7,12H,4,8-11,13-14H2
• InChIKey: NCABIGFMMXWVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{2-[4-(2-furoyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.264994
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.21453243
• LogD (pH = 7.4): -0.21453243
• Log P: -0.21453242
• Molar Refractivity: 99.8893 cm^3
• Polarizability: 37.914738 Å^3
• Polar Surface Area: 83.3 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: 1.38
• LOG S: -3.17
• Polar Surface Area: 83.3 Å^2
• Rotatable Bonds: 3