N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 659624
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCc1cc2c(non2)cc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C19H20N4O2/c1-13(23-9-8-15-4-2-3-5-16(15)12-23)19(24)20-11-14-6-7-17-18(10-14)22-25-21-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,20,24)
• InChIKey: NYMHATQJAVHSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.120003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7581458
• LogD (pH = 7.4): 2.2667797
• Log P: 2.492508
• Molar Refractivity: 95.8971 cm^3
• Polarizability: 37.37785 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.95
• LOG S: -4.17
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4