4-(3-chlorothiophene-2-carbonyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one

• ChemBase ID: 361323
• Molecular Formular: C17H18ClN3O3S
• Molecular Mass: 379.86112
• Monoisotopic Mass: 379.07574013
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OC)Cc2cnccc2)c(ccs1)Cl
• Canonical SMILES: COC1CN(CC(=O)N(C1)Cc1cccnc1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C17H18ClN3O3S/c1-24-13-9-20(8-12-3-2-5-19-7-12)15(22)11-21(10-13)17(23)16-14(18)4-6-25-16/h2-7,13H,8-11H2,1H3
• InChIKey: ROOVFBFTZVKUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorothiophene-2-carbonyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(3-chlorothiophene-2-carbonyl)-6-methoxy-1-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• Synonyms: 4-[(3-chloro-2-thienyl)carbonyl]-6-methoxy-1-(3-pyridinylmethyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.386961
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1823522
• LogD (pH = 7.4): 1.2536148
• Log P: 1.2546244
• Molar Refractivity: 95.5251 cm^3
• Polarizability: 36.59467 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -1.85
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3