N-butyl-N-(furan-2-ylmethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide

• ChemBase ID: 866315
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CCN1C(=O)COc2c1cccc2)Cc1ccco1
• InChI: InChI=1S/C20H24N2O4/c1-2-3-11-21(14-16-7-6-13-25-16)19(23)10-12-22-17-8-4-5-9-18(17)26-15-20(22)24/h4-9,13H,2-3,10-12,14-15H2,1H3
• InChIKey: CKFFOIMXZMWDNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanamide
• Synonyms: N-butyl-N-(2-furylmethyl)-3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0827043
• LogD (pH = 7.4): 2.0827043
• Log P: 2.0827043
• Molar Refractivity: 97.2177 cm^3
• Polarizability: 37.56898 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.38
• LOG S: -4.69
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8