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

• ChemBase ID: 632341
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: c1(nnc(o1)CCC(=O)NCC1c2c(CCO1)cccc2)c1cscc1
• Canonical SMILES: O=C(NCC1OCCc2c1cccc2)CCc1nnc(o1)c1ccsc1
• InChI: InChI=1S/C19H19N3O3S/c23-17(5-6-18-21-22-19(25-18)14-8-10-26-12-14)20-11-16-15-4-2-1-3-13(15)7-9-24-16/h1-4,8,10,12,16H,5-7,9,11H2,(H,20,23)
• InChIKey: CCNNTYZBQGEIEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.065251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9017118
• LogD (pH = 7.4): 1.9017118
• Log P: 1.9017118
• Molar Refractivity: 109.8798 cm^3
• Polarizability: 37.98673 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -4.9
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6