2-{2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one

• ChemBase ID: 388413
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: n1(c(=O)c2c(s1)cccc2)CC(=O)N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Cn1sc2c(c1=O)cccc2
• InChI: InChI=1S/C17H21N3O4S/c1-24-12-16(22)19-8-4-7-18(9-10-19)15(21)11-20-17(23)13-5-2-3-6-14(13)25-20/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: SRCLVMHNYBAYMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,3-dihydro-1,2-benzothiazol-3-one
• IUPAC Traditional name: 2-{2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-benzothiazol-3-one
• Synonyms: 2-{2-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1,2-benzisothiazol-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.015036
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.34014675
• LogD (pH = 7.4): -0.34014675
• Log P: -0.34014675
• Molar Refractivity: 93.7455 cm^3
• Polarizability: 36.338913 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.71
• LOG S: -2.46
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4