6-methoxy-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 689991
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1nc(sc1)N1CCCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H21N3O3S/c1-12-15-6-5-14(24-2)9-16(15)25-17(12)18(23)20-10-13-11-26-19(21-13)22-7-3-4-8-22/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H,20,23)
• InChIKey: ASDWJKJLANTMLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897086
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1448877
• LogD (pH = 7.4): 3.145261
• Log P: 3.145266
• Molar Refractivity: 100.9978 cm^3
• Polarizability: 38.818226 Å^3
• Polar Surface Area: 67.6 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: 2.63
• LOG S: -4.15
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5