1-(2-cyclopentyl-2-phenylacetyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one

• ChemBase ID: 555906
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOC)C(c1ccccc1)C1CCCC1
• Canonical SMILES: COCCN1CCN(CCC1=O)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-16-15-22-13-14-23(12-11-19(22)24)21(25)20(18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,18,20H,5-6,9-16H2,1H3
• InChIKey: FODRGWSSZBHJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopentyl-2-phenylacetyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(2-cyclopentyl-2-phenylacetyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
• Synonyms: 1-[cyclopentyl(phenyl)acetyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0882938
• LogD (pH = 7.4): 2.0882943
• Log P: 2.0882943
• Molar Refractivity: 101.5792 cm^3
• Polarizability: 39.601536 Å^3
• Polar Surface Area: 49.85 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: 3.05
• LOG S: -2.08
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5