N-[(2-chlorophenyl)methyl]-4-methoxy-N-(propan-2-yl)cyclohexane-1-carboxamide

• ChemBase ID: 777457
• Molecular Formular: C18H26ClNO2
• Molecular Mass: 323.85754
• Monoisotopic Mass: 323.16520676
• SMILES: N(C(=O)C1CCC(CC1)OC)(Cc1c(Cl)cccc1)C(C)C
• Canonical SMILES: COC1CCC(CC1)C(=O)N(C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C18H26ClNO2/c1-13(2)20(12-15-6-4-5-7-17(15)19)18(21)14-8-10-16(22-3)11-9-14/h4-7,13-14,16H,8-12H2,1-3H3
• InChIKey: VKRYAPVVMXUSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-4-methoxy-N-(propan-2-yl)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-isopropyl-4-methoxycyclohexane-1-carboxamide
• Synonyms: N-(2-chlorobenzyl)-N-isopropyl-4-methoxycyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8888738
• LogD (pH = 7.4): 3.8888748
• Log P: 3.8888748
• Molar Refractivity: 90.467 cm^3
• Polarizability: 35.461 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.16
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5