N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

• ChemBase ID: 359044
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)NC(=O)N1)Cc1ccc(s1)C
• InChI: InChI=1S/C15H21N3O4S/c1-10-3-4-11(23-10)9-18(7-8-22-2)14(20)12-5-6-13(19)17-15(21)16-12/h3-4,12H,5-9H2,1-2H3,(H2,16,17,19,21)
• InChIKey: NSIKQKGYIPVIAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
• Synonyms: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]-2,7-dioxo-1,3-diazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.554517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.642042
• LogD (pH = 7.4): 0.6420123
• Log P: 0.6420424
• Molar Refractivity: 85.5483 cm^3
• Polarizability: 32.87483 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.74
• LOG S: -2.31
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6