1-(2-methylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane

• ChemBase ID: 389658
• Molecular Formular: C17H20N2OS
• Molecular Mass: 300.4185
• Monoisotopic Mass: 300.12963427
• SMILES: C(=O)(c1cscc1)N1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccsc1)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H20N2OS/c1-14-5-2-3-6-16(14)18-8-4-9-19(11-10-18)17(20)15-7-12-21-13-15/h2-3,5-7,12-13H,4,8-11H2,1H3
• InChIKey: NKIZIKFULGADOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylphenyl)-4-(thiophene-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(2-methylphenyl)-4-(3-thienylcarbonyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2366066
• LogD (pH = 7.4): 3.3614526
• Log P: 3.363301
• Molar Refractivity: 88.4908 cm^3
• Polarizability: 32.79892 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.67
• LOG S: -3.67
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2