2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide

• ChemBase ID: 447282
• Molecular Formular: C16H23FN4O3
• Molecular Mass: 338.3772232
• Monoisotopic Mass: 338.17541884
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NCC2CN(CCOC2)C)c1)F
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)NCC1COCCN(C1)C
• InChI: InChI=1S/C16H23FN4O3/c1-18-15(22)13-7-12(3-4-14(13)17)20-16(23)19-8-11-9-21(2)5-6-24-10-11/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: UZHQZZCDPVRIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide
• IUPAC Traditional name: 2-fluoro-N-methyl-5-({[(4-methyl-1,4-oxazepan-6-yl)methyl]carbamoyl}amino)benzamide
• Synonyms: 2-fluoro-N-methyl-5-[({[(4-methyl-1,4-oxazepan-6-yl)methyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4102275
• LogD (pH = 7.4): -0.63718253
• Log P: 0.17203493
• Molar Refractivity: 90.3369 cm^3
• Polarizability: 33.311386 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.88
• LOG S: -2.42
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4