N-[2-(azepan-1-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase ID: 539908
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)N(CCN1CCCCCC1)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C19H32N4O3/c1-21(11-12-22-8-4-2-3-5-9-22)19(25)18-13-17(26-20-18)15-23-10-6-7-16(24)14-23/h13,16,24H,2-12,14-15H2,1H3
• InChIKey: YGZILPYJMJLTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-(2-azepan-1-ylethyl)-5-[(3-hydroxypiperidin-1-yl)methyl]-N-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885731
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3845167
• LogD (pH = 7.4): -0.32413402
• Log P: 0.9720737
• Molar Refractivity: 102.6856 cm^3
• Polarizability: 39.0104 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.58
• LOG S: -2.67
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6