3-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide

• ChemBase ID: 641602
• Molecular Formular: C22H30N6O
• Molecular Mass: 394.5132
• Monoisotopic Mass: 394.24810961
• SMILES: n1(nnc(n1)C)C12CC3(CC(C2)CC(C1)C3)NCCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CCNC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C22H30N6O/c1-15-5-3-4-6-19(15)24-20(29)7-8-23-21-10-17-9-18(11-21)13-22(12-17,14-21)28-26-16(2)25-27-28/h3-6,17-18,23H,7-14H2,1-2H3,(H,24,29)
• InChIKey: VZLAQNBSEYYHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-{[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]amino}-N-(2-methylphenyl)propanamide
• Synonyms: N-(2-methylphenyl)-3-{[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.301051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5850498
• LogD (pH = 7.4): 0.08267621
• Log P: 2.7633014
• Molar Refractivity: 125.6394 cm^3
• Polarizability: 42.90501 Å^3
• Polar Surface Area: 84.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.73
• Polar Surface Area: 84.73 Å^2