1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea

• ChemBase ID: 561443
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: n1c(oc2c1ccc(c2)NC(=O)NC(C1CC1)c1nccc(c1)C)SCC
• Canonical SMILES: CCSc1nc2c(o1)cc(cc2)NC(=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C20H22N4O2S/c1-3-27-20-23-15-7-6-14(11-17(15)26-20)22-19(25)24-18(13-4-5-13)16-10-12(2)8-9-21-16/h6-11,13,18H,3-5H2,1-2H3,(H2,22,24,25)
• InChIKey: ZCWHKTLYQRLAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea
• IUPAC Traditional name: 1-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-[2-(ethylsulfanyl)-1,3-benzoxazol-6-yl]urea
• Synonyms: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-N'-[2-(ethylthio)-1,3-benzoxazol-6-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.8824835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.031724
• LogD (pH = 7.4): 4.1063824
• Log P: 4.107431
• Molar Refractivity: 106.8515 cm^3
• Polarizability: 41.854828 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -3.87
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6