5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide

• ChemBase ID: 530024
• Molecular Formular: C18H20N4O2S
• Molecular Mass: 356.442
• Monoisotopic Mass: 356.1306969
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)c1oc(cc1)Cn1cncc1)C
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12(18-21-14-4-2-3-5-16(14)25-18)20-17(23)15-7-6-13(24-15)10-22-9-8-19-11-22/h6-9,11-12H,2-5,10H2,1H3,(H,20,23)
• InChIKey: NHWIZKRLRHCMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: 5-(imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]furan-2-carboxamide
• Synonyms: 5-(1H-imidazol-1-ylmethyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8147646
• LogD (pH = 7.4): 2.2796998
• Log P: 2.3412952
• Molar Refractivity: 95.404 cm^3
• Polarizability: 35.787025 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.87
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5