methyl 3-(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzoate

• ChemBase ID: 781421
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: N1(C(=O)c2cc(C(=O)OC)ccc2)CCC(=O)NCC1C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C15H18N2O4/c1-10-9-16-13(18)6-7-17(10)14(19)11-4-3-5-12(8-11)15(20)21-2/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)
• InChIKey: ZPFZLDHNWUUBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzoate
• IUPAC Traditional name: methyl 3-(2-methyl-5-oxo-1,4-diazepane-1-carbonyl)benzoate
• Synonyms: methyl 3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)carbonyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.688292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6514947
• LogD (pH = 7.4): 0.65149456
• Log P: 0.6514948
• Molar Refractivity: 76.9078 cm^3
• Polarizability: 29.163288 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.21
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2