N'-(2-ethoxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanediamide

• ChemBase ID: 676842
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H25N3O3S/c1-3-26-16-10-6-4-8-14(16)22-19(25)12-18(24)21-13(2)20-23-15-9-5-7-11-17(15)27-20/h4,6,8,10,13H,3,5,7,9,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: ZHNBHAFRCUDFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.0815115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2025058
• LogD (pH = 7.4): 3.202848
• Log P: 3.2028608
• Molar Refractivity: 105.8342 cm^3
• Polarizability: 40.17574 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -4.02
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7