(3S)-1-(1-benzothiophene-5-carbonyl)-N,N-dimethylazepan-3-amine

• ChemBase ID: 425009
• Molecular Formular: C17H22N2OS
• Molecular Mass: 302.43438
• Monoisotopic Mass: 302.14528433
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)c1ccc2c(c1)ccs2)C
• InChI: InChI=1S/C17H22N2OS/c1-18(2)15-5-3-4-9-19(12-15)17(20)14-6-7-16-13(11-14)8-10-21-16/h6-8,10-11,15H,3-5,9,12H2,1-2H3/t15-/m0/s1
• InChIKey: RRRJZIKCLPJWNT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(1-benzothiophene-5-carbonyl)-N,N-dimethylazepan-3-amine
• IUPAC Traditional name: (3S)-1-(1-benzothiophene-5-carbonyl)-N,N-dimethylazepan-3-amine
• Synonyms: (3S)-1-(1-benzothien-5-ylcarbonyl)-N,N-dimethylazepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12437527
• LogD (pH = 7.4): 1.469503
• Log P: 3.0760407
• Molar Refractivity: 88.1012 cm^3
• Polarizability: 34.866 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.38
• LOG S: -4.29
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2