N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 608814
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)NCC1CN(Cc3occc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H20N4O3/c23-17(13-3-4-15-16(8-13)21-18(24)20-15)19-9-12-5-6-22(10-12)11-14-2-1-7-25-14/h1-4,7-8,12H,5-6,9-11H2,(H,19,23)(H2,20,21,24)
• InChIKey: SESNZAWOTWVRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.509852
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.7471098
• LogD (pH = 7.4): 0.01149216
• Log P: 1.0888404
• Molar Refractivity: 96.5427 cm^3
• Polarizability: 34.92787 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.98
• LOG S: -2.52
• Polar Surface Area: 94.13 Å^2
• Rotatable Bonds: 5