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

• ChemBase ID: 777953
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: C1(=O)NC(=O)CCC(C(=O)N(Cc2sc(cc2)C)Cc2ncccc2)N1
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N(Cc1ccc(s1)C)Cc1ccccn1
• InChI: InChI=1S/C18H20N4O3S/c1-12-5-6-14(26-12)11-22(10-13-4-2-3-9-19-13)17(24)15-7-8-16(23)21-18(25)20-15/h2-6,9,15H,7-8,10-11H2,1H3,(H2,20,21,23,25)
• InChIKey: LYRRHJMZCXXARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2596194
• LogD (pH = 7.4): 1.2770268
• Log P: 1.2772905
• Molar Refractivity: 96.4383 cm^3
• Polarizability: 37.13269 Å^3
• Polar Surface Area: 91.4 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: 0.71
• LOG S: -1.22
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5