3-{2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 696894
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=c1oc2c(n1CCN(Cc1ccccn1)CC1CCCO1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-20-23(18-8-1-2-9-19(18)26-20)12-11-22(15-17-7-5-13-25-17)14-16-6-3-4-10-21-16/h1-4,6,8-10,17H,5,7,11-15H2
• InChIKey: LWEVDISFSDGMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8184261
• LogD (pH = 7.4): 2.1044617
• Log P: 2.2211988
• Molar Refractivity: 97.5874 cm^3
• Polarizability: 38.222603 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -1.59
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 7