N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 430435
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(NCC1OCCOC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1COCCO1
• InChI: InChI=1S/C17H25NO4/c1-17(2,20)7-6-13-4-3-5-14(10-13)16(19)18-11-15-12-21-8-9-22-15/h3-5,10,15,20H,6-9,11-12H2,1-2H3,(H,18,19)
• InChIKey: SCUCVDWVPSQLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5048848
• LogD (pH = 7.4): 1.5048851
• Log P: 1.5048851
• Molar Refractivity: 85.0502 cm^3
• Polarizability: 32.787785 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.23
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6