(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(3-hydroxypropyl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 216715
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](Cc1c[nH]c2c1cccc2)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O4/c27-11-5-10-23-20(28)19(12-14-13-24-17-8-3-1-6-15(14)17)26-21(29)16-7-2-4-9-18(16)25-22(26)30/h1-4,6-9,13,19,24,27H,5,10-12H2,(H,23,28)(H,25,30)/t19-/m1/s1
• InChIKey: UJLXBVAKKLICGV-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-N-(3-hydroxypropyl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: (2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-hydroxypropyl)-3-(1H-indol-3-yl)propanamide

Database IDs

• PubChem SID: 164272625
• PubChem CID: 8016293

CALCULATED PROPERTIES

• Acid pKa: 11.371563
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.2090502
• LogD (pH = 7.4): 2.2090068
• Log P: 2.2090507
• Molar Refractivity: 112.8334 cm^3
• Polarizability: 43.14386 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds