N-butyl-N-cycloheptyl-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(methyl)amino]acetamide

• ChemBase ID: 823114
• Molecular Formular: C18H34N2O3S
• Molecular Mass: 358.53916
• Monoisotopic Mass: 358.22901396
• SMILES: S1(=O)(=O)CC(N(CC(=O)N(C2CCCCCC2)CCCC)C)CC1
• Canonical SMILES: CCCCN(C(=O)CN(C1CCS(=O)(=O)C1)C)C1CCCCCC1
• InChI: InChI=1S/C18H34N2O3S/c1-3-4-12-20(16-9-7-5-6-8-10-16)18(21)14-19(2)17-11-13-24(22,23)15-17/h16-17H,3-15H2,1-2H3
• InChIKey: NGRCVWIRMSHBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-cycloheptyl-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetamide
• IUPAC Traditional name: N-butyl-N-cycloheptyl-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(methyl)amino]acetamide
• Synonyms: N-butyl-N-cycloheptyl-2-[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -4.3

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3727261
• LogD (pH = 7.4): 1.651373
• Log P: 1.6563841
• Molar Refractivity: 97.7281 cm^3
• Polarizability: 39.339775 Å^3
• Polar Surface Area: 57.69 Å^2