methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate

• ChemBase ID: 547879
• Molecular Formular: C21H28N2O5
• Molecular Mass: 388.45742
• Monoisotopic Mass: 388.19982201
• SMILES: C1(C2CC3CC1CC(C2)C3)(CNC(=O)Nc1cc(C(=O)OC)ccc1OC)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCC1(O)C2CC3CC1CC(C2)C3)OC
• InChI: InChI=1S/C21H28N2O5/c1-27-18-4-3-14(19(24)28-2)10-17(18)23-20(25)22-11-21(26)15-6-12-5-13(8-15)9-16(21)7-12/h3-4,10,12-13,15-16,26H,5-9,11H2,1-2H3,(H2,22,23,25)
• InChIKey: UIIHSSJMILGZMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-({[(2-hydroxyadamantan-2-yl)methyl]carbamoyl}amino)-4-methoxybenzoate
• Synonyms: methyl 3-[({[(2-hydroxy-2-adamantyl)methyl]amino}carbonyl)amino]-4-methoxybenzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777759
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.3563614
• LogD (pH = 7.4): 2.3563445
• Log P: 2.3563616
• Molar Refractivity: 104.615 cm^3
• Polarizability: 40.17547 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.4
• LOG S: -4.94
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6