N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide

• ChemBase ID: 524714
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1c([nH]c2c1cccc2)CN1CC(CNC(=O)c2c(cco2)C)CC1
• Canonical SMILES: O=C(c1occc1C)NCC1CCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-13-7-9-25-18(13)19(24)20-10-14-6-8-23(11-14)12-17-21-15-4-2-3-5-16(15)22-17/h2-5,7,9,14H,6,8,10-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: QTQUXJDDCYJQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• IUPAC Traditional name: N-{[1-(1H-1,3-benzodiazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methylfuran-2-carboxamide
• Synonyms: N-{[1-(1H-benzimidazol-2-ylmethyl)pyrrolidin-3-yl]methyl}-3-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.051949367
• LogD (pH = 7.4): 1.5134763
• Log P: 1.7895229
• Molar Refractivity: 95.8846 cm^3
• Polarizability: 37.549564 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: 2.4
• LOG S: -3.72
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5