2-chloro-4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)benzamide

• ChemBase ID: 412074
• Molecular Formular: C13H16ClN3O3
• Molecular Mass: 297.73744
• Monoisotopic Mass: 297.08801907
• SMILES: c1(c(cc(NC(=O)NCC2(COC2)C)cc1)Cl)C(=O)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C(=O)N)NCC1(C)COC1
• InChI: InChI=1S/C13H16ClN3O3/c1-13(6-20-7-13)5-16-12(19)17-8-2-3-9(11(15)18)10(14)4-8/h2-4H,5-7H2,1H3,(H2,15,18)(H2,16,17,19)
• InChIKey: PQRYYZJDXJMFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-chloro-4-({[(3-methyloxetan-3-yl)methyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-4-[({[(3-methyloxetan-3-yl)methyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.82
• LOG S: -2.07
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 76.5592 cm^3
• Polarizability: 28.499533 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.592663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.77823675
• LogD (pH = 7.4): 0.77823615
• Log P: 0.778237