2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 494935
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(c2c(OC(CC(=O)N3CCNCC3)C1)ccc(C(=O)N1CCCC1)c2)C
• Canonical SMILES: O=C(N1CCNCC1)CC1CN(C)c2c(O1)ccc(c2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-22-14-16(13-19(25)23-10-6-21-7-11-23)27-18-5-4-15(12-17(18)22)20(26)24-8-2-3-9-24/h4-5,12,16,21H,2-3,6-11,13-14H2,1H3
• InChIKey: KTFJPPLHYQIGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[4-methyl-6-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(piperazin-1-yl)ethanone
• Synonyms: 4-methyl-2-(2-oxo-2-piperazin-1-ylethyl)-6-(pyrrolidin-1-ylcarbonyl)-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.939775
• LogD (pH = 7.4): -0.2257131
• Log P: 0.33512762
• Molar Refractivity: 104.2188 cm^3
• Polarizability: 39.484543 Å^3
• Polar Surface Area: 65.12 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: -0.09
• LOG S: -3.41
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3