N-[2-(2,1,3-benzoxadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase ID: 647037
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c12c(non1)ccc(c2)CN1Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(c1ccncc1)Nc1ccc2c(c1)CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C22H19N5O2/c28-22(17-5-8-23-9-6-17)24-19-3-2-16-7-10-27(14-18(16)12-19)13-15-1-4-20-21(11-15)26-29-25-20/h1-6,8-9,11-12H,7,10,13-14H2,(H,24,28)
• InChIKey: RIMKRJFOGOWZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,1,3-benzoxadiazol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(2,1,3-benzoxadiazol-5-ylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• Synonyms: N-[2-(2,1,3-benzoxadiazol-5-ylmethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.353217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.94410884
• LogD (pH = 7.4): 2.567721
• Log P: 2.9032393
• Molar Refractivity: 111.9763 cm^3
• Polarizability: 42.354313 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.4
• LOG S: -3.31
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 4