1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 363474
• Molecular Formular: C17H19N5O3S
• Molecular Mass: 373.42946
• Monoisotopic Mass: 373.12086049
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CN2C(=O)NC(=O)C2)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5O3S/c23-14-10-22(16(25)19-14)11-15(24)20-6-3-7-21(9-8-20)17-18-12-4-1-2-5-13(12)26-17/h1-2,4-5H,3,6-11H2,(H,19,23,25)
• InChIKey: WWRXWCMNLCVIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 1-{2-[4-(1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.617745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5140314
• LogD (pH = 7.4): 0.5119255
• Log P: 0.5145239
• Molar Refractivity: 95.601 cm^3
• Polarizability: 37.393284 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -2.26
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 3