N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase ID: 715789
• Molecular Formular: C21H26N4OS
• Molecular Mass: 382.52234
• Monoisotopic Mass: 382.18273247
• SMILES: c1(nc(cs1)CNC(=O)Cc1c2c([nH]c1C)c(cc(c2)C)C)N1CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C21H26N4OS/c1-13-8-14(2)20-18(9-13)17(15(3)23-20)10-19(26)22-11-16-12-27-21(24-16)25-6-4-5-7-25/h8-9,12,23H,4-7,10-11H2,1-3H3,(H,22,26)
• InChIKey: UDCIMPWBDPOIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC Traditional name: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• Synonyms: N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.320626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.015344
• LogD (pH = 7.4): 4.015718
• Log P: 4.0157228
• Molar Refractivity: 111.1448 cm^3
• Polarizability: 42.68346 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.19
• LOG S: -3.86
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5