N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

• ChemBase ID: 558897
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2ncccc2)CC1
• Canonical SMILES: O=C(c1ccccn1)NCC1CCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N5O2/c24-18(16-3-1-2-7-19-16)20-10-14-6-8-23(12-14)11-13-4-5-15-17(9-13)22-25-21-15/h1-5,7,9,14H,6,8,10-12H2,(H,20,24)
• InChIKey: VPNQJQGVTXJENQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• IUPAC Traditional name: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)pyrrolidin-3-yl]methyl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.580073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4770257
• LogD (pH = 7.4): 0.27885857
• Log P: 1.3746308
• Molar Refractivity: 93.7629 cm^3
• Polarizability: 36.348583 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.11
• LOG S: -2.61