1-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 578854
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O2S/c1-15(24)20-13-18(14-26-20)21(25)23-8-4-7-22(9-10-23)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,13-14,19H,4,7-12H2,1H3
• InChIKey: BKPWUBXLTBMQIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-(4-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.23
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.6641021
• LogD (pH = 7.4): 2.3423078
• Log P: 2.7616363
• Molar Refractivity: 105.4854 cm^3
• Polarizability: 39.815697 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.763518
• H Acceptors: 3