N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide

• ChemBase ID: 786893
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCCN1CCOCC1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCCN1CCOCC1
• InChI: InChI=1S/C25H31N3O2/c1-18-15-21(17-26-23(29)9-6-10-28-11-13-30-14-12-28)25-22(16-18)19(2)24(27-25)20-7-4-3-5-8-20/h3-5,7-8,15-16,27H,6,9-14,17H2,1-2H3,(H,26,29)
• InChIKey: AXSMJYXQYNLVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide
• IUPAC Traditional name: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-(morpholin-4-yl)butanamide
• Synonyms: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-4-morpholin-4-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.728216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.00019
• LogD (pH = 7.4): 3.5505373
• Log P: 3.809364
• Molar Refractivity: 122.1157 cm^3
• Polarizability: 49.354694 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.47
• LOG S: -5.12
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 7