2-{4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase ID: 490506
• Molecular Formular: C19H22N4O2S
• Molecular Mass: 370.46858
• Monoisotopic Mass: 370.14634696
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc(no2)C(C)C)CCC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H22N4O2S/c1-13(2)15-12-16(25-21-15)18(24)22-8-5-9-23(11-10-22)19-20-14-6-3-4-7-17(14)26-19/h3-4,6-7,12-13H,5,8-11H2,1-2H3
• InChIKey: BRQALACHSRRXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(3-isopropyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• Synonyms: 2-{4-[(3-isopropyl-5-isoxazolyl)carbonyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5528922
• LogD (pH = 7.4): 3.5533466
• Log P: 3.5533526
• Molar Refractivity: 102.0002 cm^3
• Polarizability: 39.101154 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 3