3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

• ChemBase ID: 512459
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1c(noc1CN(C(=O)Nc1c(c(n2cccc2)ccc1)C)C)C1CC1
• Canonical SMILES: O=C(N(Cc1onc(n1)C1CC1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C19H21N5O2/c1-13-15(6-5-7-16(13)24-10-3-4-11-24)20-19(25)23(2)12-17-21-18(22-26-17)14-8-9-14/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,20,25)
• InChIKey: KSYXJBJAZDTMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-3-methyl-1-[2-methyl-3-(pyrrol-1-yl)phenyl]urea
• Synonyms: N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-N'-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.411069
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8547258
• LogD (pH = 7.4): 3.8547254
• Log P: 3.8547258
• Molar Refractivity: 110.764 cm^3
• Polarizability: 37.35168 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.44
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5