methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate

• ChemBase ID: 733906
• Molecular Formular: C24H29N3O6S
• Molecular Mass: 487.56856
• Monoisotopic Mass: 487.17770666
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)OC)C)cc(c1)NCc1cc2c(OCC2)cc1)N1CCCC1
• Canonical SMILES: COC(=O)CN(C(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C24H29N3O6S/c1-26(16-23(28)32-2)24(29)19-12-20(14-21(13-19)34(30,31)27-8-3-4-9-27)25-15-17-5-6-22-18(11-17)7-10-33-22/h5-6,11-14,25H,3-4,7-10,15-16H2,1-2H3
• InChIKey: LMHRPSBHHWCQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate
• IUPAC Traditional name: methyl 2-(1-{3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(pyrrolidine-1-sulfonyl)phenyl}-N-methylformamido)acetate
• Synonyms: methyl N-[3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-5-(1-pyrrolidinylsulfonyl)benzoyl]-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.831041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4336768
• LogD (pH = 7.4): 1.4337634
• Log P: 1.4337645
• Molar Refractivity: 129.855 cm^3
• Polarizability: 49.39639 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.54
• LOG S: -5.4
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 7