1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(1,3-thiazol-2-ylmethyl)amino]azepan-2-one

• ChemBase ID: 543187
• Molecular Formular: C19H22ClN3O3S
• Molecular Mass: 407.91428
• Monoisotopic Mass: 407.10704026
• SMILES: N1(C(=O)CCC(N(Cc2nccs2)C)CC1)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CN(C1CCN(C(=O)CC1)Cc1cc2OCOc2cc1Cl)Cc1nccs1
• InChI: InChI=1S/C19H22ClN3O3S/c1-22(11-18-21-5-7-27-18)14-2-3-19(24)23(6-4-14)10-13-8-16-17(9-15(13)20)26-12-25-16/h5,7-9,14H,2-4,6,10-12H2,1H3
• InChIKey: OPXAKUSZEIJUBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(1,3-thiazol-2-ylmethyl)amino]azepan-2-one
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-5-[methyl(1,3-thiazol-2-ylmethyl)amino]azepan-2-one
• Synonyms: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.05370733
• LogD (pH = 7.4): 1.669036
• Log P: 2.1906216
• Molar Refractivity: 104.0416 cm^3
• Polarizability: 40.67417 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.27
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5