N-(1,4-dioxan-2-ylmethyl)-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 726886
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCC1OCCOC1
• Canonical SMILES: O=C(CSc1nc2c([nH]1)ccc(c2)C)NCC1COCCO1
• InChI: InChI=1S/C15H19N3O3S/c1-10-2-3-12-13(6-10)18-15(17-12)22-9-14(19)16-7-11-8-20-4-5-21-11/h2-3,6,11H,4-5,7-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: XHOTXABLBWWUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.663297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4116993
• LogD (pH = 7.4): 1.4621695
• Log P: 1.4630665
• Molar Refractivity: 84.9812 cm^3
• Polarizability: 34.2323 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.84
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5