N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 554157
• Molecular Formular: C19H26N4O5
• Molecular Mass: 390.43354
• Monoisotopic Mass: 390.19031995
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)N1CC(=O)NCC1)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H26N4O5/c1-22-14(10-18(25)23-7-5-20-17(24)11-23)12-28-16-4-3-13(9-15(16)22)19(26)21-6-8-27-2/h3-4,9,14H,5-8,10-12H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: JZFRNVSYPQNXDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0822029
• LogD (pH = 7.4): -1.0822015
• Log P: -1.0822012
• Molar Refractivity: 102.9037 cm^3
• Polarizability: 38.83058 Å^3
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -3.99
• LOG S: 0.05
• Polar Surface Area: 100.21 Å^2
• Rotatable Bonds: 6