N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(furan-2-yl)azepane-1-carboxamide

• ChemBase ID: 581331
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1C(c2occc2)CCCCC1)Nc1cc2N(C(=O)COc2cc1)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc(cc2)NC(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C21H25N3O4/c1-2-23-17-13-15(9-10-19(17)28-14-20(23)25)22-21(26)24-11-5-3-4-7-16(24)18-8-6-12-27-18/h6,8-10,12-13,16H,2-5,7,11,14H2,1H3,(H,22,26)
• InChIKey: FJGDXLROGXQULM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(furan-2-yl)azepane-1-carboxamide
• IUPAC Traditional name: N-(4-ethyl-3-oxo-2H-1,4-benzoxazin-6-yl)-2-(furan-2-yl)azepane-1-carboxamide
• Synonyms: N-(4-ethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(2-furyl)azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4664266
• LogD (pH = 7.4): 2.4664264
• Log P: 2.4664266
• Molar Refractivity: 105.4394 cm^3
• Polarizability: 39.817814 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.59
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3