1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one

• ChemBase ID: 587946
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(N1CCC(=O)NCC1)C(Oc1cc2c(cc1)CCCC2)CC
• Canonical SMILES: CCC(C(=O)N1CCNC(=O)CC1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C19H26N2O3/c1-2-17(19(23)21-11-9-18(22)20-10-12-21)24-16-8-7-14-5-3-4-6-15(14)13-16/h7-8,13,17H,2-6,9-12H2,1H3,(H,20,22)
• InChIKey: FSDCUZODGNJNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one
• Synonyms: 1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4377127
• LogD (pH = 7.4): 2.4377127
• Log P: 2.4377127
• Molar Refractivity: 92.2554 cm^3
• Polarizability: 35.753666 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -4.36
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4