[(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine

• ChemBase ID: 615237
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c1(c(onc1C)C)CNC(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CC(CCc1c[nH]c2c1cccc2)NCc1c(C)noc1C
• InChI: InChI=1S/C18H23N3O/c1-12(19-11-17-13(2)21-22-14(17)3)8-9-15-10-20-18-7-5-4-6-16(15)18/h4-7,10,12,19-20H,8-9,11H2,1-3H3
• InChIKey: NLFVOIYUAXCMMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl][4-(1H-indol-3-yl)butan-2-yl]amine
• Synonyms: N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-(1H-indol-3-yl)butan-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.304655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13125485
• LogD (pH = 7.4): 1.5500478
• Log P: 3.2001116
• Molar Refractivity: 89.9631 cm^3
• Polarizability: 35.318283 Å^3
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -2.66
• Polar Surface Area: 53.85 Å^2
• Rotatable Bonds: 6