5-[4-chloro-1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-6-yl]-N-cyclopropylfuran-2-carboxamide

• ChemBase ID: 505284
• Molecular Formular: C18H16ClN3O2
• Molecular Mass: 341.79154
• Monoisotopic Mass: 341.09310445
• SMILES: n1c2c(n(c1)CC=C)cc(c1oc(C(=O)NC3CC3)cc1)cc2Cl
• Canonical SMILES: C=CCn1cnc2c1cc(cc2Cl)c1ccc(o1)C(=O)NC1CC1
• InChI: InChI=1S/C18H16ClN3O2/c1-2-7-22-10-20-17-13(19)8-11(9-14(17)22)15-5-6-16(24-15)18(23)21-12-3-4-12/h2,5-6,8-10,12H,1,3-4,7H2,(H,21,23)
• InChIKey: JWJAATXZJCUFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-chloro-1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-6-yl]-N-cyclopropylfuran-2-carboxamide
• IUPAC Traditional name: 5-[7-chloro-3-(prop-2-en-1-yl)-1,3-benzodiazol-5-yl]-N-cyclopropylfuran-2-carboxamide
• Synonyms: 5-(1-allyl-4-chloro-1H-benzimidazol-6-yl)-N-cyclopropyl-2-furamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.632743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9462595
• LogD (pH = 7.4): 2.985301
• Log P: 2.9858286
• Molar Refractivity: 92.4236 cm^3
• Polarizability: 37.27438 Å^3
• Polar Surface Area: 60.06 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.27
• Polar Surface Area: 60.06 Å^2