5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide

• ChemBase ID: 713453
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(C(=O)N(C)C)c(ccc(c1)NC(=O)NCC1(O)CCCCC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N(C)C)NC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H27N3O4/c1-21(2)16(22)14-11-13(7-8-15(14)25-3)20-17(23)19-12-18(24)9-5-4-6-10-18/h7-8,11,24H,4-6,9-10,12H2,1-3H3,(H2,19,20,23)
• InChIKey: YZFTWCIYWCBLRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• IUPAC Traditional name: 5-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)-2-methoxy-N,N-dimethylbenzamide
• Synonyms: 5-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]-2-methoxy-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.711481
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.274345
• LogD (pH = 7.4): 1.2743449
• Log P: 1.2743452
• Molar Refractivity: 97.0255 cm^3
• Polarizability: 36.355743 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.75
• LOG S: -2.39
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5