N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide

• ChemBase ID: 441213
• Molecular Formular: C22H22N2O2S
• Molecular Mass: 378.48728
• Monoisotopic Mass: 378.14019895
• SMILES: c1(c2c3c(cc(c2)C)CC(O3)CNC(=O)C2(CC2)C)nc2c(s1)cccc2
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1nc2c(s1)cccc2)CNC(=O)C1(C)CC1
• InChI: InChI=1S/C22H22N2O2S/c1-13-9-14-11-15(12-23-21(25)22(2)7-8-22)26-19(14)16(10-13)20-24-17-5-3-4-6-18(17)27-20/h3-6,9-10,15H,7-8,11-12H2,1-2H3,(H,23,25)
• InChIKey: RQJBVZNEGMJFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropane-1-carboxamide
• Synonyms: N-{[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.404036
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.951243
• LogD (pH = 7.4): 4.95132
• Log P: 4.951321
• Molar Refractivity: 116.0083 cm^3
• Polarizability: 42.834988 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.68
• LOG S: -6.04
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4