ethyl 3-[(1,3-benzothiazol-2-yl)amino]azepane-1-carboxylate

• ChemBase ID: 645608
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(nc2c(s1)cccc2)NC1CN(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)N1CCCCC(C1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C16H21N3O2S/c1-2-21-16(20)19-10-6-5-7-12(11-19)17-15-18-13-8-3-4-9-14(13)22-15/h3-4,8-9,12H,2,5-7,10-11H2,1H3,(H,17,18)
• InChIKey: ZWJGJCNXTRZFNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(1,3-benzothiazol-2-yl)amino]azepane-1-carboxylate
• IUPAC Traditional name: ethyl 3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate
• Synonyms: ethyl 3-(1,3-benzothiazol-2-ylamino)azepane-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3994122
• LogD (pH = 7.4): 3.4022348
• Log P: 3.402271
• Molar Refractivity: 87.2705 cm^3
• Polarizability: 34.495014 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.35
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4