methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate

• ChemBase ID: 340572
• Molecular Formular: C16H21ClN2O4
• Molecular Mass: 340.80194
• Monoisotopic Mass: 340.11898484
• SMILES: c1(c(cc(NC(=O)NCC2(O)CCCCC2)cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)NC(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H21ClN2O4/c1-23-14(20)12-6-5-11(9-13(12)17)19-15(21)18-10-16(22)7-3-2-4-8-16/h5-6,9,22H,2-4,7-8,10H2,1H3,(H2,18,19,21)
• InChIKey: CHWGKJKZNMVTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-chloro-4-({[(1-hydroxycyclohexyl)methyl]carbamoyl}amino)benzoate
• Synonyms: methyl 2-chloro-4-[({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600059
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7415454
• LogD (pH = 7.4): 2.741543
• Log P: 2.7415457
• Molar Refractivity: 88.5206 cm^3
• Polarizability: 33.673862 Å^3
• Polar Surface Area: 87.66 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: 3.34
• LOG S: -4.54
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5