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

• ChemBase ID: 532281
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(cc(no1)C1CC1)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1onc(c1)C1CC1)C
• InChI: InChI=1S/C20H23N3O2/c1-4-16-12(3)15-8-11(2)7-14(19(15)22-16)10-21-20(24)18-9-17(23-25-18)13-5-6-13/h7-9,13,22H,4-6,10H2,1-3H3,(H,21,24)
• InChIKey: PRXJFHFFCYITNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.411933
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8154356
• LogD (pH = 7.4): 3.8153992
• Log P: 3.8154366
• Molar Refractivity: 98.7985 cm^3
• Polarizability: 37.630352 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.5
• LOG S: -4.64
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5