N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase ID: 696267
• Molecular Formular: C16H18N4O3S
• Molecular Mass: 346.40412
• Monoisotopic Mass: 346.10996146
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc2c(s1)cccc2)C)C)C
• Canonical SMILES: O=C(N(Cc1nc2c(s1)cccc2)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H18N4O3S/c1-18(9-13-17-10-6-4-5-7-12(10)24-13)14(21)8-11-15(22)20(3)16(23)19(11)2/h4-7,11H,8-9H2,1-3H3
• InChIKey: REGVNBCMRREZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178976
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5023083
• LogD (pH = 7.4): 0.5023583
• Log P: 0.50235903
• Molar Refractivity: 87.9947 cm^3
• Polarizability: 35.133667 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.04
• LOG S: -3.07
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4