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

• ChemBase ID: 863140
• Molecular Formular: C18H18ClNO4S
• Molecular Mass: 379.85782
• Monoisotopic Mass: 379.06450674
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C18H18ClNO4S/c1-23-17(22)3-2-16(21)20-9-14-7-13-6-12(11-4-5-25-10-11)8-15(19)18(13)24-14/h4-6,8,10,14H,2-3,7,9H2,1H3,(H,20,21)
• InChIKey: GADCPUVEUXDHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9395616
• LogD (pH = 7.4): 2.9395616
• Log P: 2.9395616
• Molar Refractivity: 95.6038 cm^3
• Polarizability: 38.49077 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.14
• LOG S: -5.85
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6