2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]benzamide

• ChemBase ID: 212475
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H16N4O4/c1-10(16(24)20-13-8-4-2-6-11(13)15(19)23)22-17(25)12-7-3-5-9-14(12)21-18(22)26/h2-10H,1H3,(H2,19,23)(H,20,24)(H,21,26)/t10-/m0/s1
• InChIKey: LFDMFBXJJCLBJT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]benzamide
• IUPAC Traditional name: 2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164268385
• PubChem CID: 8015799

CALCULATED PROPERTIES

• Acid pKa: 11.225171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6023126
• LogD (pH = 7.4): 2.6022515
• Log P: 2.6023133
• Molar Refractivity: 96.607 cm^3
• Polarizability: 34.691246 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds