N,3-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}furan-2-carboxamide

• ChemBase ID: 499841
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: c1(nnn(c1)CCN(C(=O)c1c(cco1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C(=O)c1occc1C)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H21N5O3S/c1-12-3-8-24-14(12)16(23)19(2)4-5-21-11-13(17-18-21)15(22)20-6-9-25-10-7-20/h3,8,11H,4-7,9-10H2,1-2H3
• InChIKey: HCPUAMJWRSYJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}furan-2-carboxamide
• IUPAC Traditional name: N,3-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}furan-2-carboxamide
• Synonyms: N,3-dimethyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7386128
• LogD (pH = 7.4): 0.7386129
• Log P: 0.7386129
• Molar Refractivity: 107.5712 cm^3
• Polarizability: 35.5031 Å^3
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.88
• LOG S: -2.41
• Polar Surface Area: 84.47 Å^2
• Rotatable Bonds: 5