3-(6-methylheptan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 237544
• Molecular Formular: C16H22N2OS
• Molecular Mass: 290.42368
• Monoisotopic Mass: 290.14528433
• SMILES: n1(c(nc2c(c1=O)cccc2)S)C(CCCC(C)C)C
• Canonical SMILES: CC(CCCC(n1c(S)nc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C16H22N2OS/c1-11(2)7-6-8-12(3)18-15(19)13-9-4-5-10-14(13)17-16(18)20/h4-5,9-12H,6-8H2,1-3H3,(H,17,20)
• InChIKey: LFXUBNZJISDFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methylheptan-2-yl)-2-sulfanyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(6-methylheptan-2-yl)-2-sulfanylquinazolin-4-one
• Synonyms: 3-(1,5-dimethylhexyl)-2-mercaptoquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD06655086
• PubChem SID: 164293454
• PubChem CID: 3415759

CALCULATED PROPERTIES

• Acid pKa: 6.6878653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.875844
• LogD (pH = 7.4): 4.2489786
• Log P: 4.9006586
• Molar Refractivity: 87.5979 cm^3
• Polarizability: 32.79758 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.7

Product Information

• Purity: 95%