3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide

• ChemBase ID: 463143
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: C(=O)(Nc1c(c(C(=O)NCC(C)C)ccc1)C)N(CCC1(O)CCCC1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1C)NC(=O)N(CCC1(O)CCCC1)C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)14-22-19(25)17-8-7-9-18(16(17)3)23-20(26)24(4)13-12-21(27)10-5-6-11-21/h7-9,15,27H,5-6,10-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: BIOMMXYESKSRLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 3-({[2-(1-hydroxycyclopentyl)ethyl](methyl)carbamoyl}amino)-2-methyl-N-(2-methylpropyl)benzamide
• Synonyms: 3-({[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]carbonyl}amino)-N-isobutyl-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.278358
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8051317
• LogD (pH = 7.4): 2.8051314
• Log P: 2.805132
• Molar Refractivity: 109.6121 cm^3
• Polarizability: 41.092995 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.7
• LOG S: -4.24
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7