4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

• ChemBase ID: 822533
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCN(C(=O)C)CCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCN(CC1)C(=O)C)c1nnc(o1)C
• InChI: InChI=1S/C18H23N5O4/c1-12-20-21-17(27-12)14-5-6-16(26-3)15(11-14)19-18(25)23-8-4-7-22(9-10-23)13(2)24/h5-6,11H,4,7-10H2,1-3H3,(H,19,25)
• InChIKey: HJIHUWJVWGYOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide
• Synonyms: 4-acetyl-N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.706169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5696606
• LogD (pH = 7.4): -0.5696805
• Log P: -0.5696601
• Molar Refractivity: 111.5089 cm^3
• Polarizability: 37.60793 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.56
• LOG S: -2.75
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3