1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 682420
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C1(=O)NCCN(Cc2cc(OCCCCN3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1cccc(c1)OCCCCN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c24-20-6-9-23(10-7-21-20)17-18-4-3-5-19(16-18)26-13-2-1-8-22-11-14-25-15-12-22/h3-5,16H,1-2,6-15,17H2,(H,21,24)
• InChIKey: SKWKPUKZDGTAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-({3-[4-(morpholin-4-yl)butoxy]phenyl}methyl)-1,4-diazepan-5-one
• Synonyms: 1-[3-(4-morpholin-4-ylbutoxy)benzyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3245535
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4263802
• LogD (pH = 7.4): -0.0017593512
• Log P: 1.0946424
• Molar Refractivity: 103.2014 cm^3
• Polarizability: 40.278683 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.19
• LOG S: -3.31
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 8