3-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 631097
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN(Cc1noc2c1CCCC2)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-20(12-14-13-6-2-4-8-16(13)24-19-14)10-11-21-15-7-3-5-9-17(15)23-18(21)22/h3,5,7,9H,2,4,6,8,10-12H2,1H3
• InChIKey: VQLRPMJQNZOVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3681157
• LogD (pH = 7.4): 2.5206428
• Log P: 2.6011755
• Molar Refractivity: 90.4453 cm^3
• Polarizability: 34.27142 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -3.06
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 5