methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate

• ChemBase ID: 685612
• Molecular Formular: C26H30N2O4S
• Molecular Mass: 466.5924
• Monoisotopic Mass: 466.19262845
• SMILES: C12(C(=O)NCc3cc(C(=O)OC)cc(NC(=O)Cc4cscc4)c3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C23CC4CC(C3)CC(C2)C4)cc(c1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C26H30N2O4S/c1-32-24(30)21-7-20(8-22(10-21)28-23(29)9-16-2-3-33-15-16)14-27-25(31)26-11-17-4-18(12-26)6-19(5-17)13-26/h2-3,7-8,10,15,17-19H,4-6,9,11-14H2,1H3,(H,27,31)(H,28,29)
• InChIKey: VGEPSPVLNCUURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-[(adamantan-1-ylformamido)methyl]-5-[2-(thiophen-3-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(1-adamantylcarbonyl)amino]methyl}-5-[(3-thienylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.481601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3769503
• LogD (pH = 7.4): 4.3769517
• Log P: 4.376952
• Molar Refractivity: 128.4358 cm^3
• Polarizability: 49.00855 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.25
• LOG S: -6.82
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7