methyl 2-{4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

• ChemBase ID: 735129
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: N1(C(=O)C(Oc2c1cccc2)CC(=O)OC)Cc1n(cnc1)C1CCCC1
• Canonical SMILES: COC(=O)CC1Oc2ccccc2N(C1=O)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H23N3O4/c1-26-19(24)10-18-20(25)22(16-8-4-5-9-17(16)27-18)12-15-11-21-13-23(15)14-6-2-3-7-14/h4-5,8-9,11,13-14,18H,2-3,6-7,10,12H2,1H3
• InChIKey: YUAXMKLQJGUZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate
• IUPAC Traditional name: methyl 2-{4-[(3-cyclopentylimidazol-4-yl)methyl]-3-oxo-2H-1,4-benzoxazin-2-yl}acetate
• Synonyms: methyl {4-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3275474
• LogD (pH = 7.4): 1.7655892
• Log P: 1.7959086
• Molar Refractivity: 97.9942 cm^3
• Polarizability: 38.124393 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.86
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6