5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase ID: 341540
• Molecular Formular: C21H26N2O2S
• Molecular Mass: 370.50834
• Monoisotopic Mass: 370.17149908
• SMILES: s1c(C2N(Cc3c(cc4c(c3)CCC4)OC)CCC2)ccc1C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1Cc1cc2CCCc2cc1OC
• InChI: InChI=1S/C21H26N2O2S/c1-22-21(24)20-9-8-19(26-20)17-7-4-10-23(17)13-16-11-14-5-3-6-15(14)12-18(16)25-2/h8-9,11-12,17H,3-7,10,13H2,1-2H3,(H,22,24)
• InChIKey: LVCXOTHBJSEGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• Synonyms: 5-{1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.845418
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8387034
• LogD (pH = 7.4): 3.559203
• Log P: 4.0743318
• Molar Refractivity: 106.418 cm^3
• Polarizability: 40.421913 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.86
• LOG S: -5.2
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5