1-(3-fluoro-2-methoxybenzoyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 396255
• Molecular Formular: C16H23FN2O2
• Molecular Mass: 294.3644232
• Monoisotopic Mass: 294.17435621
• SMILES: c1(C(=O)N2CCC(N(C)C)CCC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C16H23FN2O2/c1-18(2)12-6-5-10-19(11-9-12)16(20)13-7-4-8-14(17)15(13)21-3/h4,7-8,12H,5-6,9-11H2,1-3H3
• InChIKey: URFLWFLPUDVBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-2-methoxybenzoyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(3-fluoro-2-methoxybenzoyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-(3-fluoro-2-methoxybenzoyl)-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6363336
• LogD (pH = 7.4): -0.5644339
• Log P: 1.8004377
• Molar Refractivity: 81.7051 cm^3
• Polarizability: 30.882236 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -2.65
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3