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

• ChemBase ID: 330052
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1n2c(cc1CN(Cc1noc3c1CCCC3)C)CNCCC2
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C17H25N5O/c1-21(12-16-15-5-2-3-6-17(15)23-20-16)11-13-9-14-10-18-7-4-8-22(14)19-13/h9,18H,2-8,10-12H2,1H3
• InChIKey: SAIDEBXPVRSCOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9156194
• LogD (pH = 7.4): -0.08308736
• Log P: 1.1775975
• Molar Refractivity: 102.0499 cm^3
• Polarizability: 34.32272 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.24
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4