3-ethyl-N-[(2R)-oxolan-2-ylmethyl]-1H-indole-2-carboxamide

• ChemBase ID: 718599
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)NC[C@@H]1OCCC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)NC[C@H]1CCCO1
• InChI: InChI=1S/C16H20N2O2/c1-2-12-13-7-3-4-8-14(13)18-15(12)16(19)17-10-11-6-5-9-20-11/h3-4,7-8,11,18H,2,5-6,9-10H2,1H3,(H,17,19)/t11-/m1/s1
• InChIKey: MPFATEBKHVANQS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-[(2R)-oxolan-2-ylmethyl]-1H-indole-2-carboxamide
• IUPAC Traditional name: 3-ethyl-N-[(2R)-oxolan-2-ylmethyl]-1H-indole-2-carboxamide
• Synonyms: 3-ethyl-N-[(2R)-tetrahydrofuran-2-ylmethyl]-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439884
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4429042
• LogD (pH = 7.4): 2.442904
• Log P: 2.4429045
• Molar Refractivity: 78.894 cm^3
• Polarizability: 31.151327 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.78
• LOG S: -3.56
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4