4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide

• ChemBase ID: 490995
• Molecular Formular: C19H24N6O2
• Molecular Mass: 368.43286
• Monoisotopic Mass: 368.19607404
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C(c1ccc(c(c1)N1CCNC1=O)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H24N6O2/c1-13-6-7-14(11-15(13)24-10-8-20-19(24)27)18(26)21-12-17-23-22-16-5-3-2-4-9-25(16)17/h6-7,11H,2-5,8-10,12H2,1H3,(H,20,27)(H,21,26)
• InChIKey: JWXJTEGORQDBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• IUPAC Traditional name: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}benzamide
• Synonyms: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.689439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5625816
• LogD (pH = 7.4): 0.56295973
• Log P: 0.56296456
• Molar Refractivity: 103.2029 cm^3
• Polarizability: 37.785885 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.26
• LOG S: -3.42
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4