2-{[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]sulfanyl}-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 252766
• Molecular Formular: C21H17N3O7S
• Molecular Mass: 455.44058
• Monoisotopic Mass: 455.0787209
• SMILES: n1(c(nc2c(c1=O)ccc(C(=O)O)c2)SCc1c2c(cc([N+](=O)[O-])c1)OCCO2)CC=C
• Canonical SMILES: C=CCn1c(SCc2cc(cc3c2OCCO3)[N+](=O)[O-])nc2c(c1=O)ccc(c2)C(=O)O
• InChI: InChI=1S/C21H17N3O7S/c1-2-5-23-19(25)15-4-3-12(20(26)27)9-16(15)22-21(23)32-11-13-8-14(24(28)29)10-17-18(13)31-7-6-30-17/h2-4,8-10H,1,5-7,11H2,(H,26,27)
• InChIKey: GQYMGLWPYDQFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]sulfanyl}-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 2-{[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]sulfanyl}-4-oxo-3-(prop-2-en-1-yl)quinazoline-7-carboxylic acid
• Synonyms: 2-{[(7-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]sulfanyl}-4-oxo-3-(prop-2-en-1-yl)-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD11857758
• PubChem SID: 164308676
• PubChem CID: 39869362

CALCULATED PROPERTIES

• Acid pKa: 3.5131404
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.8543428
• LogD (pH = 7.4): 0.46216795
• Log P: 3.8336818
• Molar Refractivity: 119.5687 cm^3
• Polarizability: 43.426273 Å^3
• Polar Surface Area: 134.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.986

Product Information

• Purity: 95%