methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate

• ChemBase ID: 634283
• Molecular Formular: C23H28N2O7S
• Molecular Mass: 476.54262
• Monoisotopic Mass: 476.16172225
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C(CC)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCC(C(=O)NCc1cc(cc(c1)C(=O)OC)NS(=O)(=O)c1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C23H28N2O7S/c1-4-16(5-2)22(26)24-14-15-10-17(23(27)30-3)12-18(11-15)25-33(28,29)19-6-7-20-21(13-19)32-9-8-31-20/h6-7,10-13,16,25H,4-5,8-9,14H2,1-3H3,(H,24,26)
• InChIKey: NLVORRZULZWHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2,3-dihydro-1,4-benzodioxine-6-sulfonamido)-5-[(2-ethylbutanamido)methyl]benzoate
• Synonyms: methyl 3-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)amino]-5-{[(2-ethylbutanoyl)amino]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7554593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.052665
• LogD (pH = 7.4): 2.9174147
• Log P: 3.054795
• Molar Refractivity: 122.1935 cm^3
• Polarizability: 48.08586 Å^3
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.67
• LOG S: -4.49
• Polar Surface Area: 120.03 Å^2
• Rotatable Bonds: 6