4-[(2-methylphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 489471
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N1(C(=O)CCN(Cc2sc(cc2)C)CC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(=O)N(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N2OS/c1-15-5-3-4-6-17(15)13-21-12-11-20(10-9-19(21)22)14-18-8-7-16(2)23-18/h3-8H,9-14H2,1-2H3
• InChIKey: KXDZTOZOHXYYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-methylphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-methylbenzyl)-1-[(5-methyl-2-thienyl)methyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.488355
• LogD (pH = 7.4): 3.2444086
• Log P: 3.89516
• Molar Refractivity: 96.6313 cm^3
• Polarizability: 36.99245 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.05
• LOG S: -2.73
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4