1-methyl-2-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 358860
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)c1cscc1
• InChI: InChI=1S/C17H17N3OS/c1-19-14-6-3-2-5-13(14)18-16(19)15-7-4-9-20(15)17(21)12-8-10-22-11-12/h2-3,5-6,8,10-11,15H,4,7,9H2,1H3
• InChIKey: RKEXUMHRVHYULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-2-[1-(thiophene-3-carbonyl)pyrrolidin-2-yl]-1,3-benzodiazole
• Synonyms: 1-methyl-2-[1-(3-thienylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8971858
• LogD (pH = 7.4): 2.9758976
• Log P: 2.9770079
• Molar Refractivity: 87.0687 cm^3
• Polarizability: 34.125797 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.33
• LOG S: -3.46
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2