3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase ID: 817374
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(c(ccs1)C)CN1CC(CNC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)NCC1CCN(C1)Cc1sccc1C
• InChI: InChI=1S/C18H23N3OS/c1-14-8-10-23-17(14)13-21-9-7-15(12-21)11-19-18(22)20-16-5-3-2-4-6-16/h2-6,8,10,15H,7,9,11-13H2,1H3,(H2,19,20,22)
• InChIKey: ACVQGDUDLDBOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC Traditional name: 3-({1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• Synonyms: N-({1-[(3-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.0021683304
• LogD (pH = 7.4): 1.4135147
• Log P: 3.3362575
• Molar Refractivity: 96.6074 cm^3
• Polarizability: 36.348328 Å^3
• Polar Surface Area: 44.37 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: 3.11
• LOG S: -4.26
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5