3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 460972
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: [nH]1c2c(c(c1)CCNC(=O)C1ON=C(C1)C)cccc2C
• Canonical SMILES: O=C(C1ON=C(C1)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C16H19N3O2/c1-10-4-3-5-13-12(9-18-15(10)13)6-7-17-16(20)14-8-11(2)19-21-14/h3-5,9,14,18H,6-8H2,1-2H3,(H,17,20)
• InChIKey: CHWRNRUQMVLSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-methyl-N-[2-(7-methyl-1H-indol-3-yl)ethyl]-4,5-dihydroisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1265135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.147436
• LogD (pH = 7.4): 2.1638396
• Log P: 2.1640527
• Molar Refractivity: 80.6832 cm^3
• Polarizability: 32.082684 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.14
• LOG S: -3.11
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4