({5-ethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 757113
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: c12n(nc(c1)CN(Cc1noc3c1CCCC3)C)CCCN(C2)CC
• Canonical SMILES: CCN1CCCn2c(C1)cc(n2)CN(Cc1noc2c1CCCC2)C
• InChI: InChI=1S/C19H29N5O/c1-3-23-9-6-10-24-16(13-23)11-15(20-24)12-22(2)14-18-17-7-4-5-8-19(17)25-21-18/h11H,3-10,12-14H2,1-2H3
• InChIKey: RRLYGXFDBKUBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-ethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: ({5-ethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: 1-(5-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2817669
• LogD (pH = 7.4): 0.632061
• Log P: 1.9174534
• Molar Refractivity: 112.0932 cm^3
• Polarizability: 38.00257 Å^3
• Polar Surface Area: 50.33 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: 1.84
• LOG S: -2.27
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 5