1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase ID: 843625
• Molecular Formular: C20H28N2O2
• Molecular Mass: 328.44852
• Monoisotopic Mass: 328.21507815
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)CC1CCC=CC1
• InChI: InChI=1S/C20H28N2O2/c1-24-19-9-7-18(8-10-19)16-22-14-13-21(12-11-20(22)23)15-17-5-3-2-4-6-17/h2-3,7-10,17H,4-6,11-16H2,1H3
• InChIKey: ZUGMXGQPSKOEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(cyclohex-3-en-1-ylmethyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• Synonyms: 1-(3-cyclohexen-1-ylmethyl)-4-(4-methoxybenzyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5148056
• LogD (pH = 7.4): 1.07189
• Log P: 2.6932135
• Molar Refractivity: 98.3561 cm^3
• Polarizability: 37.824833 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.7
• LOG S: -1.65
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4