N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide

• ChemBase ID: 319152
• Molecular Formular: C24H31NO3S
• Molecular Mass: 413.57284
• Monoisotopic Mass: 413.20246486
• SMILES: C(=O)(c1c(ccs1)C)N(C1CC1)Cc1cc(OC2CCCCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCCCCC1)CN(C(=O)c1sccc1C)C1CC1
• InChI: InChI=1S/C24H31NO3S/c1-17-13-14-29-23(17)24(26)25(19-10-11-19)16-18-9-12-21(27-2)22(15-18)28-20-7-5-3-4-6-8-20/h9,12-15,19-20H,3-8,10-11,16H2,1-2H3
• InChIKey: QMTAASKHGNOEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[3-(cycloheptyloxy)-4-methoxyphenyl]methyl}-N-cyclopropyl-3-methylthiophene-2-carboxamide
• Synonyms: N-[3-(cycloheptyloxy)-4-methoxybenzyl]-N-cyclopropyl-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8160753
• LogD (pH = 7.4): 5.8160753
• Log P: 5.8160753
• Molar Refractivity: 117.2263 cm^3
• Polarizability: 45.171654 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.67
• LOG S: -5.33
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6