N-[2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase ID: 317478
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: n1(cc(cc1)CN1CC(OCC1)CCNC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1ccn(c1)C(C)C
• InChI: InChI=1S/C16H27N3O2/c1-13(2)19-7-5-15(11-19)10-18-8-9-21-16(12-18)4-6-17-14(3)20/h5,7,11,13,16H,4,6,8-10,12H2,1-3H3,(H,17,20)
• InChIKey: AISNOMOODSEYKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[1-(propan-2-yl)-1H-pyrrol-3-yl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-(2-{4-[(1-isopropylpyrrol-3-yl)methyl]morpholin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{4-[(1-isopropyl-1H-pyrrol-3-yl)methyl]morpholin-2-yl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921611
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5348159
• LogD (pH = 7.4): 0.7860423
• Log P: 0.9146749
• Molar Refractivity: 84.4273 cm^3
• Polarizability: 32.747314 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.2
• LOG S: -2.82
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6