7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 711293
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12c(=O)[nH]cnc1CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3/c21-17-13-3-5-20(6-4-14(13)18-11-19-17)10-12-1-2-15-16(9-12)23-8-7-22-15/h1-2,9,11H,3-8,10H2,(H,18,19,21)
• InChIKey: PZOPFSOEXGLLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.42559
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.323826
• LogD (pH = 7.4): -0.57148856
• Log P: 0.28437203
• Molar Refractivity: 87.0097 cm^3
• Polarizability: 32.981415 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.35
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 2