N-(butan-2-yl)-4-methoxy-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide

• ChemBase ID: 321092
• Molecular Formular: C17H27NO2S
• Molecular Mass: 309.46678
• Monoisotopic Mass: 309.17625011
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)C1CCC(CC1)OC
• Canonical SMILES: CCC(N(C(=O)C1CCC(CC1)OC)Cc1cscc1)C
• InChI: InChI=1S/C17H27NO2S/c1-4-13(2)18(11-14-9-10-21-12-14)17(19)15-5-7-16(20-3)8-6-15/h9-10,12-13,15-16H,4-8,11H2,1-3H3
• InChIKey: YXTCOCRJSZASTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-4-methoxy-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: 4-methoxy-N-(sec-butyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• Synonyms: N-(sec-butyl)-4-methoxy-N-(3-thienylmethyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5877926
• LogD (pH = 7.4): 3.5877943
• Log P: 3.5877945
• Molar Refractivity: 87.292 cm^3
• Polarizability: 34.08719 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: 2.5
• LOG S: -3.59
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6