N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase ID: 389908
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1c2c(OCC1=O)ccc(CC(=O)N(CCN1CCCCCC1)C)c2
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)CC(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H27N3O3/c1-21(10-11-22-8-4-2-3-5-9-22)19(24)13-15-6-7-17-16(12-15)20-18(23)14-25-17/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,20,23)
• InChIKey: KFAWCKFAAQBNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-N-methyl-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• Synonyms: N-(2-azepan-1-ylethyl)-N-methyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.595289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8875369
• LogD (pH = 7.4): -0.3274647
• Log P: 1.346351
• Molar Refractivity: 98.5104 cm^3
• Polarizability: 37.421257 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.75
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5