3-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 450300
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCn2c(=O)oc3c2cc(cc3)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCC(C1)n1nc(cc1C)C)c(=O)o2
• InChI: InChI=1S/C20H24N4O3/c1-13-4-5-18-17(10-13)23(20(26)27-18)9-7-19(25)22-8-6-16(12-22)24-15(3)11-14(2)21-24/h4-5,10-11,16H,6-9,12H2,1-3H3
• InChIKey: FMOVGNKTZAGVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.570465
• LogD (pH = 7.4): 1.5731989
• Log P: 1.573234
• Molar Refractivity: 112.1211 cm^3
• Polarizability: 38.3933 Å^3
• Polar Surface Area: 67.67 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: 2.44
• LOG S: -3.97
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 4