7-(2-benzyl-3-oxopiperazine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 723346
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-18-12-27-17-11-14(6-7-15(17)22-18)20(26)23-9-8-21-19(25)16(23)10-13-4-2-1-3-5-13/h1-7,11,16H,8-10,12H2,(H,21,25)(H,22,24)
• InChIKey: SUDSUQOQKASVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-benzyl-3-oxopiperazine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-(2-benzyl-3-oxopiperazine-1-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-[(2-benzyl-3-oxopiperazin-1-yl)carbonyl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.359396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0008882
• LogD (pH = 7.4): 1.0008435
• Log P: 1.0008888
• Molar Refractivity: 99.6443 cm^3
• Polarizability: 37.302914 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -3.05
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3