3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 645826
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: N1(C(=O)CC2N(c3cc(C(=O)N(C)C)ccc3OC2)C)C(C(=O)NCC1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCNC(=O)C1(C)C)C
• InChI: InChI=1S/C20H28N4O4/c1-20(2)19(27)21-8-9-24(20)17(25)11-14-12-28-16-7-6-13(18(26)22(3)4)10-15(16)23(14)5/h6-7,10,14H,8-9,11-12H2,1-5H3,(H,21,27)
• InChIKey: ZYMWIAVXTIPXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethyl]-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18997873
• LogD (pH = 7.4): 0.18998028
• Log P: 0.18998046
• Molar Refractivity: 105.9641 cm^3
• Polarizability: 39.930393 Å^3
• Polar Surface Area: 82.19 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: -1.11
• LOG S: -2.39
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3