1-(1,3-benzoxazol-2-ylmethyl)-3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)urea

• ChemBase ID: 363213
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1c(NC(=O)NCc2nc3c(o2)cccc3)[nH]nc1C1CCCCC1
• Canonical SMILES: O=C(Nc1[nH]nc(n1)C1CCCCC1)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C17H20N6O2/c24-17(18-10-14-19-12-8-4-5-9-13(12)25-14)21-16-20-15(22-23-16)11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H3,18,20,21,22,23,24)
• InChIKey: BQOBDNXHSATSSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-ylmethyl)-3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)urea
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-ylmethyl)-3-(5-cyclohexyl-2H-1,2,4-triazol-3-yl)urea
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-N'-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.672244
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.480457
• LogD (pH = 7.4): 3.3038974
• Log P: 3.4832878
• Molar Refractivity: 93.2605 cm^3
• Polarizability: 35.621346 Å^3
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.22
• LOG S: -4.43
• Polar Surface Area: 108.73 Å^2
• Rotatable Bonds: 4