4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 684459
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: C1(=O)N(CCN(Cc2sccc2)CC1)CCOc1ccccc1
• Canonical SMILES: O=C1CCN(CCN1CCOc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C18H22N2O2S/c21-18-8-9-19(15-17-7-4-14-23-17)10-11-20(18)12-13-22-16-5-2-1-3-6-16/h1-7,14H,8-13,15H2
• InChIKey: AOUHCLVCXIBRPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(2-phenoxyethyl)-1-(2-thienylmethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10072955
• LogD (pH = 7.4): 1.6680984
• Log P: 2.6554542
• Molar Refractivity: 92.4734 cm^3
• Polarizability: 35.986977 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -1.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6