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

• ChemBase ID: 221471
• Molecular Formular: C23H34N4O5
• Molecular Mass: 446.53986
• Monoisotopic Mass: 446.25292021
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N[C@H](C(=O)NC(CCCC(C)C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-14(2)8-7-9-15(3)25-22(29)16(4)26-21(28)12-27-13-24-18-11-20(32-6)19(31-5)10-17(18)23(27)30/h10-11,13-16H,7-9,12H2,1-6H3,(H,25,29)(H,26,28)/t15?,16-/m0/s1
• InChIKey: KSPJKLNOIGKMAX-LYKKTTPLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277381
• PubChem CID: 42648816

CALCULATED PROPERTIES

• Acid pKa: 12.113445
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.90739
• LogD (pH = 7.4): 1.9078896
• Log P: 1.9079036
• Molar Refractivity: 122.8664 cm^3
• Polarizability: 46.425068 Å^3
• Polar Surface Area: 109.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds