3,5-dichloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzamide

• ChemBase ID: 499140
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: c1(C(=O)NCC2CNCCOC2)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)NCC1CNCCOC1
• InChI: InChI=1S/C14H18Cl2N2O2/c1-9-12(15)4-11(5-13(9)16)14(19)18-7-10-6-17-2-3-20-8-10/h4-5,10,17H,2-3,6-8H2,1H3,(H,18,19)
• InChIKey: KVIMAAFYODOJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzamide
• IUPAC Traditional name: 3,5-dichloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzamide
• Synonyms: 3,5-dichloro-4-methyl-N-(1,4-oxazepan-6-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460472
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9433807
• LogD (pH = 7.4): 0.09200266
• Log P: 2.239955
• Molar Refractivity: 81.0402 cm^3
• Polarizability: 31.264622 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.54
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3