N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 758188
• Molecular Formular: C17H20N4O2S
• Molecular Mass: 344.4313
• Monoisotopic Mass: 344.1306969
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O2S/c1-11-15(24-10-19-11)6-7-16(22)18-9-12-4-5-13-14(8-12)21(3)17(23)20(13)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: MREUDKJVRCWXLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.006974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3812007
• LogD (pH = 7.4): 1.3815298
• Log P: 1.3815341
• Molar Refractivity: 93.2047 cm^3
• Polarizability: 35.175327 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.7
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 5