1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 413934
• Molecular Formular: C20H21N3O4S
• Molecular Mass: 399.46344
• Monoisotopic Mass: 399.12527717
• SMILES: c1(nnc(o1)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1)c1cscc1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1nnc(o1)c1cscc1
• InChI: InChI=1S/C20H21N3O4S/c1-25-16-9-13-5-7-23(11-15(13)10-17(16)26-2)19(24)4-3-18-21-22-20(27-18)14-6-8-28-12-14/h6,8-10,12H,3-5,7,11H2,1-2H3
• InChIKey: CRGHMQRIPUGDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(thiophen-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 6,7-dimethoxy-2-{3-[5-(3-thienyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7972537
• LogD (pH = 7.4): 1.7972538
• Log P: 1.7972538
• Molar Refractivity: 116.9892 cm^3
• Polarizability: 40.58652 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.51
• LOG S: -4.03
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 4