methyl 3-({[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate

• ChemBase ID: 422144
• Molecular Formular: C20H20ClNO5S
• Molecular Mass: 421.8945
• Monoisotopic Mass: 421.07507143
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CCC(=O)OC)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H20ClNO5S/c1-11(23)16-3-4-17(28-16)12-7-13-8-14(27-20(13)15(21)9-12)10-22-18(24)5-6-19(25)26-2/h3-4,7,9,14H,5-6,8,10H2,1-2H3,(H,22,24)
• InChIKey: IEQGKIMHDXAVQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• IUPAC Traditional name: methyl 3-({[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)propanoate
• Synonyms: methyl 4-({[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)-4-oxobutanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6263547
• LogD (pH = 7.4): 2.6263547
• Log P: 2.6263547
• Molar Refractivity: 105.5748 cm^3
• Polarizability: 42.27332 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.92
• LOG S: -6.07
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7