6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 856713
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N1CCC(CN(C)C)(O)CCC1)c2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2)C
• InChI: InChI=1S/C19H27N3O4/c1-21(2)13-19(25)6-3-8-22(9-7-19)18(24)11-14-4-5-16-15(10-14)20-17(23)12-26-16/h4-5,10,25H,3,6-9,11-13H2,1-2H3,(H,20,23)
• InChIKey: LLFLYZWPMLQLTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-2-oxoethyl)-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-(2-{4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}-2-oxoethyl)-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.594884
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4649582
• LogD (pH = 7.4): -1.9562101
• Log P: -0.18939276
• Molar Refractivity: 100.0259 cm^3
• Polarizability: 38.060555 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.68
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 4