1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 553683
• Molecular Formular: C19H30N2OS
• Molecular Mass: 334.5193
• Monoisotopic Mass: 334.20788459
• SMILES: N1(C(=O)CSCc2cc(cc(c2)C)C)CCC(N(C)C)CCC1
• Canonical SMILES: Cc1cc(CSCC(=O)N2CCCC(CC2)N(C)C)cc(c1)C
• InChI: InChI=1S/C19H30N2OS/c1-15-10-16(2)12-17(11-15)13-23-14-19(22)21-8-5-6-18(7-9-21)20(3)4/h10-12,18H,5-9,13-14H2,1-4H3
• InChIKey: DXJAAYGICZOMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[4-(dimethylamino)azepan-1-yl]-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• Synonyms: 1-{[(3,5-dimethylbenzyl)thio]acetyl}-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21442708
• LogD (pH = 7.4): 0.85746646
• Log P: 3.222345
• Molar Refractivity: 101.5794 cm^3
• Polarizability: 39.19892 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.74
• LOG S: -4.83
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5