8-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 423642
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H23N3O5/c23-16(21-9-3-7-19(8-11-21)13-20-18(25)27-19)6-10-22-14-4-1-2-5-15(14)26-12-17(22)24/h1-2,4-5H,3,6-13H2,(H,20,25)
• InChIKey: LWLGFXTZOBVETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[3-(3-oxo-2H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.970756
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10699257
• LogD (pH = 7.4): -0.10699349
• Log P: -0.10699245
• Molar Refractivity: 95.355 cm^3
• Polarizability: 37.15414 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.48
• LOG S: -3.19
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3