(2S)-N-cyclopropyl-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanamide

• ChemBase ID: 221728
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC1CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC1CC1)C
• InChI: InChI=1S/C18H22N4O5/c1-10(17(24)21-11-4-5-11)20-16(23)8-22-9-19-13-7-15(27-3)14(26-2)6-12(13)18(22)25/h6-7,9-11H,4-5,8H2,1-3H3,(H,20,23)(H,21,24)/t10-/m0/s1
• InChIKey: KNWDGEJUQHAKSI-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-2-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]propanamide
• IUPAC Traditional name: (2S)-N-cyclopropyl-2-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]propanamide

Database IDs

• PubChem SID: 164277638
• PubChem CID: 29148090

CALCULATED PROPERTIES

• Acid pKa: 11.745445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5436761
• LogD (pH = 7.4): -0.5431862
• Log P: -0.54316235
• Molar Refractivity: 98.0346 cm^3
• Polarizability: 36.558403 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds