N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase ID: 433865
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CCC)Nc1cc(N(C(=O)C)C)ccc1
• Canonical SMILES: CCCN([C@@H]1CCCC[C@H]1O)C(=O)Nc1cccc(c1)N(C(=O)C)C
• InChI: InChI=1S/C19H29N3O3/c1-4-12-22(17-10-5-6-11-18(17)24)19(25)20-15-8-7-9-16(13-15)21(3)14(2)23/h7-9,13,17-18,24H,4-6,10-12H2,1-3H3,(H,20,25)/t17-,18-/m1/s1
• InChIKey: LJNNYRBULANVBL-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC Traditional name: N-[3-({[(1R,2R)-2-hydroxycyclohexyl](propyl)carbamoyl}amino)phenyl]-N-methylacetamide
• Synonyms: N-[3-({[[(1R*,2R*)-2-hydroxycyclohexyl](propyl)amino]carbonyl}amino)phenyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0302365
• LogD (pH = 7.4): 2.0302355
• Log P: 2.0302365
• Molar Refractivity: 99.0183 cm^3
• Polarizability: 37.693317 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.72
• LOG S: -3.2
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5