7-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 600773
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]cn2)CC1)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(C2)S(=O)(=O)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C16H17N3O5S/c20-16-12-4-5-19(9-13(12)17-10-18-16)25(21,22)11-2-3-14-15(8-11)24-7-1-6-23-14/h2-3,8,10H,1,4-7,9H2,(H,17,18,20)
• InChIKey: LXEWQXCAARVDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.36235824
• LogD (pH = 7.4): -0.36645347
• Log P: -0.36230427
• Molar Refractivity: 90.4183 cm^3
• Polarizability: 34.997128 Å^3
• Polar Surface Area: 97.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.75
• Polar Surface Area: 101.59 Å^2
• Rotatable Bonds: 1