methyl 6-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate

• ChemBase ID: 346233
• Molecular Formular: C23H23N3O4S
• Molecular Mass: 437.51142
• Monoisotopic Mass: 437.14092723
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)CCc1c(ncs1)C
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C23H23N3O4S/c1-14-20(31-13-26-14)8-9-21(27)25-12-17-10-15-4-3-5-18(22(15)30-17)19-7-6-16(11-24-19)23(28)29-2/h3-7,11,13,17H,8-10,12H2,1-2H3,(H,25,27)
• InChIKey: IBMXZSJROWVZJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(2-{[3-(4-methyl-1,3-thiazol-5-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxylate
• Synonyms: methyl 6-[2-({[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.005376
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9570346
• LogD (pH = 7.4): 2.9574783
• Log P: 2.957484
• Molar Refractivity: 116.5881 cm^3
• Polarizability: 46.140587 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.89
• LOG S: -5.8
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 7