N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 852848
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCCSCc1occc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCCSCc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c1-21-17-7-6-15(23-2)11-14(17)12-18(21)19(22)20-8-4-10-25-13-16-5-3-9-24-16/h3,5-7,9,11-12H,4,8,10,13H2,1-2H3,(H,20,22)
• InChIKey: MRFCEYQLDGMSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-5-methoxy-1-methylindole-2-carboxamide
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-5-methoxy-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.990764
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6656008
• LogD (pH = 7.4): 2.6656008
• Log P: 2.6656008
• Molar Refractivity: 101.401 cm^3
• Polarizability: 39.531326 Å^3
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.11
• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 8