N-(2-hydroxybutyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase ID: 694082
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C1(C(=O)NCC(O)CC)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CCC(CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)O
• InChI: InChI=1S/C23H30N2O2/c1-3-21(26)17-24-22(27)23(15-19-11-7-8-12-20(19)16-23)25(2)14-13-18-9-5-4-6-10-18/h4-12,21,26H,3,13-17H2,1-2H3,(H,24,27)
• InChIKey: YGLVTEGDCZXEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• Synonyms: N-(2-hydroxybutyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.813286
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.89235103
• LogD (pH = 7.4): 2.6568618
• Log P: 3.687953
• Molar Refractivity: 109.7815 cm^3
• Polarizability: 42.74377 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8