3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

• ChemBase ID: 436001
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1[nH]c(=O)c2c(c1CNC(=O)CCN1OCCCC1)cccc2
• Canonical SMILES: O=C(NCc1n[nH]c(=O)c2c1cccc2)CCN1CCCCO1
• InChI: InChI=1S/C16H20N4O3/c21-15(7-9-20-8-3-4-10-23-20)17-11-14-12-5-1-2-6-13(12)16(22)19-18-14/h1-2,5-6H,3-4,7-11H2,(H,17,21)(H,19,22)
• InChIKey: XHIONDYPLBXCJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034411
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12372074
• LogD (pH = 7.4): -0.122975335
• Log P: -0.12287542
• Molar Refractivity: 85.4214 cm^3
• Polarizability: 32.453686 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.7
• LOG S: -2.1
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5