4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

• ChemBase ID: 474717
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C1Oc2c(N(C1)C)cccc2
• Canonical SMILES: O=C(C1CN(C)c2c(O1)cccc2)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H23N5O2/c1-22-12-17(25-16-6-3-2-5-15(16)22)18(24)20-10-13-9-14-11-19-7-4-8-23(14)21-13/h2-3,5-6,9,17,19H,4,7-8,10-12H2,1H3,(H,20,24)
• InChIKey: AASAOHRPXIOTGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• IUPAC Traditional name: 4-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• Synonyms: 4-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.04331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.426225
• LogD (pH = 7.4): -0.79771626
• Log P: 0.45935634
• Molar Refractivity: 106.5453 cm^3
• Polarizability: 36.322487 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.72
• LOG S: -2.38
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 3