N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide

• ChemBase ID: 722136
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c12nc([nH]c2cccc1C(=O)NCC1CN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCC1CCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-13-21-17-6-2-5-16(18(17)22-13)19(24)20-10-14-7-8-23(11-14)12-15-4-3-9-25-15/h2-6,9,14H,7-8,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: HOUKIGIJRXAKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-4-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-benzimidazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.534499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6641191
• LogD (pH = 7.4): 0.2786071
• Log P: 1.3259997
• Molar Refractivity: 95.9571 cm^3
• Polarizability: 37.547348 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.73
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5