3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 317148
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-16-15-21-8-7-17(16)23-10-4-9-22(11-13-23)12-14-24-18-5-2-3-6-19(18)26-20(24)25/h2-3,5-8,15H,4,9-14H2,1H3
• InChIKey: YOCDATWCBQYSBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2188516
• LogD (pH = 7.4): 0.6115907
• Log P: 2.3082857
• Molar Refractivity: 101.6975 cm^3
• Polarizability: 38.58988 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.87
• LOG S: -3.21
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4