1-[(1-hydroxycyclohexyl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-6-yl)urea

• ChemBase ID: 388329
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1ccc(c2)NC(=O)NCC1(O)CCCCC1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]c(n2)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H22N4O2/c1-11-18-13-6-5-12(9-14(13)19-11)20-15(21)17-10-16(22)7-3-2-4-8-16/h5-6,9,22H,2-4,7-8,10H2,1H3,(H,18,19)(H2,17,20,21)
• InChIKey: RCXMDSOHUPXAFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroxycyclohexyl)methyl]-3-(2-methyl-1H-1,3-benzodiazol-6-yl)urea
• IUPAC Traditional name: 1-[(1-hydroxycyclohexyl)methyl]-3-(2-methyl-3H-1,3-benzodiazol-5-yl)urea
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-N'-(2-methyl-1H-benzimidazol-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.369106
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 0.74006325
• LogD (pH = 7.4): 1.5080278
• Log P: 1.5433469
• Molar Refractivity: 85.0417 cm^3
• Polarizability: 33.357616 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.53
• LOG S: -2.71
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3