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

• ChemBase ID: 552006
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccccn1)CCn1c(=O)oc2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-15(2)13-21(14-16-7-5-6-10-20-16)11-12-22-17-8-3-4-9-18(17)24-19(22)23/h3-10,15H,11-14H2,1-2H3
• InChIKey: XTWREVMVXNQNGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6714302
• LogD (pH = 7.4): 2.4219363
• Log P: 3.046913
• Molar Refractivity: 93.0769 cm^3
• Polarizability: 36.415985 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -2.05
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 7