N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine

• ChemBase ID: 413559
• Molecular Formular: C16H17N3O2S
• Molecular Mass: 315.39008
• Monoisotopic Mass: 315.1041478
• SMILES: n1c(noc1CN(C1CC1)Cc1c(ccs1)C)c1occc1
• Canonical SMILES: Cc1ccsc1CN(C1CC1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H17N3O2S/c1-11-6-8-22-14(11)9-19(12-4-5-12)10-15-17-16(18-21-15)13-3-2-7-20-13/h2-3,6-8,12H,4-5,9-10H2,1H3
• InChIKey: ZNCPIBVNZBVLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methylthiophen-2-yl)methyl]cyclopropanamine
• Synonyms: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-N-[(3-methyl-2-thienyl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1429536
• LogD (pH = 7.4): 3.651325
• Log P: 3.875468
• Molar Refractivity: 96.1007 cm^3
• Polarizability: 32.622757 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.03
• LOG S: -3.08
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 6