4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase ID: 494835
• Molecular Formular: C17H24N2OS
• Molecular Mass: 304.45026
• Monoisotopic Mass: 304.1609344
• SMILES: N1(C(=O)CCN(Cc2ccc(SC)cc2)CC1)CC1CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(=O)N(CC1)CC1CC1
• InChI: InChI=1S/C17H24N2OS/c1-21-16-6-4-14(5-7-16)12-18-9-8-17(20)19(11-10-18)13-15-2-3-15/h4-7,15H,2-3,8-13H2,1H3
• InChIKey: YAWNPPQVKJWKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-{[4-(methylsulfanyl)phenyl]methyl}-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[4-(methylthio)benzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78164804
• LogD (pH = 7.4): 2.285218
• Log P: 2.5073175
• Molar Refractivity: 89.7322 cm^3
• Polarizability: 34.907715 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.28
• LOG S: -1.74
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4