3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid

• ChemBase ID: 793437
• Molecular Formular: C20H21N3O5S
• Molecular Mass: 415.46284
• Monoisotopic Mass: 415.12019179
• SMILES: S(=O)(=O)(c1cc(n2c3c(nc2)cc(c(c3)C)C)cc(C(=O)O)c1)N1CCOCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCOCC1)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C20H21N3O5S/c1-13-7-18-19(8-14(13)2)23(12-21-18)16-9-15(20(24)25)10-17(11-16)29(26,27)22-3-5-28-6-4-22/h7-12H,3-6H2,1-2H3,(H,24,25)
• InChIKey: QMHKZVFYLWCKRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(5,6-dimethyl-1,3-benzodiazol-1-yl)-5-(morpholine-4-sulfonyl)benzoic acid
• Synonyms: 3-(5,6-dimethyl-1H-benzimidazol-1-yl)-5-(morpholin-4-ylsulfonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6330838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.378714
• LogD (pH = 7.4): 0.06502285
• Log P: 1.4775203
• Molar Refractivity: 118.3265 cm^3
• Polarizability: 43.381344 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.48
• LOG S: -5.2
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3