N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase ID: 862046
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: c1(nnc(o1)CCC(=O)NCC1c2c(CCO1)cccc2)c1sc(cc1)C
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C20H21N3O3S/c1-13-6-7-17(27-13)20-23-22-19(26-20)9-8-18(24)21-12-16-15-5-3-2-4-14(15)10-11-25-16/h2-7,16H,8-12H2,1H3,(H,21,24)
• InChIKey: CXISROGWGLQSBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC Traditional name: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-3-[5-(5-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]propanamide
• Synonyms: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-[5-(5-methyl-2-thienyl)-1,3,4-oxadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.083311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5442786
• LogD (pH = 7.4): 2.5442789
• Log P: 2.5442789
• Molar Refractivity: 114.7202 cm^3
• Polarizability: 39.748703 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -5.45