3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}benzoic acid

• ChemBase ID: 513573
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1cc(C(=O)O)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)C(=O)O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C20H21N3O4/c1-3-23(19(24)13-5-4-6-14(11-13)20(25)26)10-9-18-21-16-8-7-15(27-2)12-17(16)22-18/h4-8,11-12H,3,9-10H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: WRCURZUZNNMORG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}benzoic acid
• IUPAC Traditional name: 3-{ethyl[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]carbamoyl}benzoic acid
• Synonyms: 3-({ethyl[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]amino}carbonyl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8773327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8058982
• LogD (pH = 7.4): -0.49309948
• Log P: 0.91573226
• Molar Refractivity: 100.9473 cm^3
• Polarizability: 39.274662 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.92
• LOG S: -4.37
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 7