1-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 535293
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: s1c(ccc1CN1CCN(C(=O)C)CCC1)C1OCCCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C17H26N2O2S/c1-14(20)19-9-4-8-18(10-11-19)13-15-6-7-17(22-15)16-5-2-3-12-21-16/h6-7,16H,2-5,8-13H2,1H3
• InChIKey: KUQFLJIIDNZIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[5-(oxan-2-yl)thiophen-2-yl]methyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25963032
• LogD (pH = 7.4): 1.432717
• Log P: 1.8798469
• Molar Refractivity: 89.8407 cm^3
• Polarizability: 34.892155 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.69
• LOG S: -3.0
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3