N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[1-(furan-2-yl)ethyl]amino}propanamide

• ChemBase ID: 739237
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: s1c(nnc1C1CC1)NC(=O)CCNC(c1occc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)CCNC(c1ccco1)C
• InChI: InChI=1S/C14H18N4O2S/c1-9(11-3-2-8-20-11)15-7-6-12(19)16-14-18-17-13(21-14)10-4-5-10/h2-3,8-10,15H,4-7H2,1H3,(H,16,18,19)
• InChIKey: DYPMERUFKVWOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[1-(furan-2-yl)ethyl]amino}propanamide
• IUPAC Traditional name: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[1-(furan-2-yl)ethyl]amino}propanamide
• Synonyms: N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-{[1-(2-furyl)ethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.431284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84476334
• LogD (pH = 7.4): 0.8821933
• Log P: 1.5198714
• Molar Refractivity: 81.8214 cm^3
• Polarizability: 30.424776 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.61
• LOG S: -2.81
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 7