6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 662866
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: C(=O)(N1CCN(C2Cc3c(C2)cccc3)CCC1)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3OS/c26-22(18-6-7-20-21(14-18)27-15-23-20)25-9-3-8-24(10-11-25)19-12-16-4-1-2-5-17(16)13-19/h1-2,4-7,14-15,19H,3,8-13H2
• InChIKey: LEYBHMDKVRQFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.59279406
• LogD (pH = 7.4): 2.35104
• Log P: 3.4313333
• Molar Refractivity: 109.2634 cm^3
• Polarizability: 42.708122 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -4.33
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2