N-[3-(dimethylamino)-2-methylpropyl]-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 587066
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: C(=O)(NCC(CN(C)C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(CC(CNC(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(13-20(4)5)12-19-17(21)16-8-6-7-15(11-16)9-10-18(2,3)22/h6-8,11,14,22H,9-10,12-13H2,1-5H3,(H,19,21)
• InChIKey: YBJGDRCVWSZZEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)-2-methylpropyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-[3-(dimethylamino)-2-methylpropyl]-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-[3-(dimethylamino)-2-methylpropyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1185068
• LogD (pH = 7.4): 0.1607596
• Log P: 2.2685218
• Molar Refractivity: 92.5629 cm^3
• Polarizability: 35.487343 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: 1.59
• LOG S: -2.79
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8