4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-5-one

• ChemBase ID: 685444
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1c(oc2c1ccc(C(=O)N1CCC(=O)N(CC1)C)c2)C
• Canonical SMILES: Cc1oc2c(n1)ccc(c2)C(=O)N1CCC(=O)N(CC1)C
• InChI: InChI=1S/C15H17N3O3/c1-10-16-12-4-3-11(9-13(12)21-10)15(20)18-6-5-14(19)17(2)7-8-18/h3-4,9H,5-8H2,1-2H3
• InChIKey: KTGIZGOSSOAWFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-methyl-1-(2-methyl-1,3-benzoxazole-6-carbonyl)-1,4-diazepan-5-one
• Synonyms: 4-methyl-1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.075202726
• LogD (pH = 7.4): -0.07519689
• Log P: -0.07519682
• Molar Refractivity: 76.4662 cm^3
• Polarizability: 29.96627 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.66
• LOG S: -2.04
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 1