N-(adamantan-1-yl)-2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]acetamide

• ChemBase ID: 429272
• Molecular Formular: C29H38N4O2
• Molecular Mass: 474.63762
• Monoisotopic Mass: 474.29947648
• SMILES: C12(NC(=O)COc3c(cc(c4ncccn4)cc3)CN3CCCCCC3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)COc1ccc(cc1CN1CCCCCC1)c1ncccn1
• InChI: InChI=1S/C29H38N4O2/c34-27(32-29-16-21-12-22(17-29)14-23(13-21)18-29)20-35-26-7-6-24(28-30-8-5-9-31-28)15-25(26)19-33-10-3-1-2-4-11-33/h5-9,15,21-23H,1-4,10-14,16-20H2,(H,32,34)
• InChIKey: DIZRMTGYJPMHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-(adamantan-1-yl)-2-[2-(azepan-1-ylmethyl)-4-(pyrimidin-2-yl)phenoxy]acetamide
• Synonyms: N-1-adamantyl-2-[2-(1-azepanylmethyl)-4-(2-pyrimidinyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0749977
• LogD (pH = 7.4): 2.7927797
• Log P: 4.2247005
• Molar Refractivity: 148.3026 cm^3
• Polarizability: 54.3021 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.83
• LOG S: -5.76
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7