3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea

• ChemBase ID: 716946
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(oc(c(c1)C)C)CN1CC(CNC(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(Nc1ccccc1)NCC1CCN(C1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-10-18(24-15(14)2)13-22-9-8-16(12-22)11-20-19(23)21-17-6-4-3-5-7-17/h3-7,10,16H,8-9,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: AKMKFNNEWSTBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• IUPAC Traditional name: 3-({1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl}methyl)-1-phenylurea
• Synonyms: N-({1-[(4,5-dimethyl-2-furyl)methyl]pyrrolidin-3-yl}methyl)-N'-phenylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.28955463
• LogD (pH = 7.4): 1.435605
• Log P: 2.6831841
• Molar Refractivity: 97.2581 cm^3
• Polarizability: 36.331852 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.05
• LOG S: -4.19
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 5