N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 539997
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C17H19N3O3S/c1-10-13-6-5-12(22-2)8-14(13)23-15(10)16(21)19-7-3-4-11-9-24-17(18)20-11/h5-6,8-9H,3-4,7H2,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: HCYJXGRLZQVTIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105634
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2658942
• LogD (pH = 7.4): 2.3273265
• Log P: 2.3281727
• Molar Refractivity: 93.183 cm^3
• Polarizability: 35.867077 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.8
• LOG S: -4.11
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 6