N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 560776
• Molecular Formular: C20H22N2OS
• Molecular Mass: 338.46648
• Monoisotopic Mass: 338.14528433
• SMILES: S1C(C(=O)NCCCN2c3c(CC2)cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C20H22N2OS/c23-20(19-14-16-7-2-4-9-18(16)24-19)21-11-5-12-22-13-10-15-6-1-3-8-17(15)22/h1-4,6-9,19H,5,10-14H2,(H,21,23)
• InChIKey: PDYJPHJGRIQYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.61899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3886092
• LogD (pH = 7.4): 3.4455273
• Log P: 3.4463036
• Molar Refractivity: 101.5155 cm^3
• Polarizability: 38.521755 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.39
• LOG S: -4.56
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5