(3S)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]azepan-3-amine

• ChemBase ID: 562133
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCCC[C@@H](C1)N(C)C
• InChI: InChI=1S/C16H24N2OS/c1-17(2)14-6-4-5-11-18(12-14)16(19)13-7-9-15(20-3)10-8-13/h7-10,14H,4-6,11-12H2,1-3H3/t14-/m0/s1
• InChIKey: LKRKMFNMEYLOIQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]azepan-3-amine
• IUPAC Traditional name: (3S)-N,N-dimethyl-1-[4-(methylsulfanyl)benzoyl]azepan-3-amine
• Synonyms: (3S)-N,N-dimethyl-1-[4-(methylthio)benzoyl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37218294
• LogD (pH = 7.4): 1.2216953
• Log P: 2.828233
• Molar Refractivity: 87.52 cm^3
• Polarizability: 33.579266 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.06
• LOG S: -3.09
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3