1-(1,3-benzothiazole-6-carbonyl)-N,N-dimethylazepan-4-amine

• ChemBase ID: 460617
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)c1cc2scnc2cc1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)c1ccc2c(c1)scn2)C
• InChI: InChI=1S/C16H21N3OS/c1-18(2)13-4-3-8-19(9-7-13)16(20)12-5-6-14-15(10-12)21-11-17-14/h5-6,10-11,13H,3-4,7-9H2,1-2H3
• InChIKey: INISZXRPNHEKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazole-6-carbonyl)-N,N-dimethylazepan-4-amine
• IUPAC Traditional name: 1-(1,3-benzothiazole-6-carbonyl)-N,N-dimethylazepan-4-amine
• Synonyms: 1-(1,3-benzothiazol-6-ylcarbonyl)-N,N-dimethyl-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4812117
• LogD (pH = 7.4): -0.4092395
• Log P: 1.955633
• Molar Refractivity: 86.0962 cm^3
• Polarizability: 33.988827 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.83
• LOG S: -2.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2