1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one

• ChemBase ID: 573266
• Molecular Formular: C20H20N2O4S
• Molecular Mass: 384.4488
• Monoisotopic Mass: 384.11437813
• SMILES: c1(nc2c(s1)cccc2)c1cc2c(c(c1)OC)OCCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCOc2c(C1)cc(cc2OC)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H20N2O4S/c1-24-12-18(23)22-7-8-26-19-14(11-22)9-13(10-16(19)25-2)20-21-15-5-3-4-6-17(15)27-20/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: BKLFBSGZJZNDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-methoxyethanone
• Synonyms: 7-(1,3-benzothiazol-2-yl)-9-methoxy-4-(methoxyacetyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.770523
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6453993
• LogD (pH = 7.4): 2.6455424
• Log P: 2.645544
• Molar Refractivity: 112.455 cm^3
• Polarizability: 41.30659 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -2.82
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 2