1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase ID: 755525
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)C(Cn2nccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cn1cccn1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(23-10-3-6-17(23)14-22-9-4-8-20-22)15-21-11-12-25-18-7-2-1-5-16(18)13-21/h1-2,4-5,7-9,17H,3,6,10-15H2
• InChIKey: YNYQNTFRVXTOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
• Synonyms: 4-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31107676
• LogD (pH = 7.4): 1.3413175
• Log P: 1.3989847
• Molar Refractivity: 106.9987 cm^3
• Polarizability: 37.09724 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.16
• LOG S: -3.53
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4