1-(3-chlorothiophene-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase ID: 500761
• Molecular Formular: C16H18ClN3OS
• Molecular Mass: 335.85162
• Monoisotopic Mass: 335.08591089
• SMILES: c1(C(=O)N2CCN(c3cc(ncc3)C)CCC2)c(ccs1)Cl
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C16H18ClN3OS/c1-12-11-13(3-5-18-12)19-6-2-7-20(9-8-19)16(21)15-14(17)4-10-22-15/h3-5,10-11H,2,6-9H2,1H3
• InChIKey: LUSAOVLLDYYGSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorothiophene-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-chlorothiophene-2-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane
• Synonyms: 1-[(3-chloro-2-thienyl)carbonyl]-4-(2-methyl-4-pyridinyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.052125
• LogD (pH = 7.4): 1.2470726
• Log P: 2.5000615
• Molar Refractivity: 90.4731 cm^3
• Polarizability: 33.839283 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: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.25
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2