3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 768775
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc3c(NC(=O)CO3)cc2)CC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C18H21N5O3/c1-11-7-12(2)23(21-11)14-5-6-22(9-14)18(25)19-13-3-4-15-16(8-13)26-10-17(24)20-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: KBSQMPBGFZHJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.657623
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.61207634
• LogD (pH = 7.4): 0.6147874
• Log P: 0.6148452
• Molar Refractivity: 109.4584 cm^3
• Polarizability: 35.946518 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.31
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 2