methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate

• ChemBase ID: 453830
• Molecular Formular: C21H18ClN3O4S
• Molecular Mass: 443.90332
• Monoisotopic Mass: 443.07065475
• SMILES: c1(c(nns1)C)C(=O)NCC1Oc2c(cc(cc2c2ccc(C(=O)OC)cc2)Cl)C1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cc(Cl)cc2c1OC(C2)CNC(=O)c1snnc1C
• InChI: InChI=1S/C21H18ClN3O4S/c1-11-19(30-25-24-11)20(26)23-10-16-8-14-7-15(22)9-17(18(14)29-16)12-3-5-13(6-4-12)21(27)28-2/h3-7,9,16H,8,10H2,1-2H3,(H,23,26)
• InChIKey: PEVSXDODQVIMMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-chloro-2-{[(4-methyl-1,2,3-thiadiazol-5-yl)formamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzoate
• Synonyms: methyl 4-[5-chloro-2-({[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.482001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8985574
• LogD (pH = 7.4): 3.8982432
• Log P: 3.8985615
• Molar Refractivity: 114.205 cm^3
• Polarizability: 44.211876 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.19
• LOG S: -7.12
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 5