4-(4-chlorophenyl)-N-methyl-N-(oxan-2-ylmethyl)butanamide

• ChemBase ID: 559127
• Molecular Formular: C17H24ClNO2
• Molecular Mass: 309.83096
• Monoisotopic Mass: 309.14955669
• SMILES: C(=O)(N(CC1OCCCC1)C)CCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCC(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C17H24ClNO2/c1-19(13-16-6-2-3-12-21-16)17(20)7-4-5-14-8-10-15(18)11-9-14/h8-11,16H,2-7,12-13H2,1H3
• InChIKey: PKQGVFRSTHNMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-methyl-N-(oxan-2-ylmethyl)butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-methyl-N-(oxan-2-ylmethyl)butanamide
• Synonyms: 4-(4-chlorophenyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)butanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6077433
• LogD (pH = 7.4): 3.6077433
• Log P: 3.6077433
• Molar Refractivity: 85.8437 cm^3
• Polarizability: 33.618618 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.06
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6