1-[4-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase ID: 514912
• Molecular Formular: C18H21NO2S
• Molecular Mass: 315.42984
• Monoisotopic Mass: 315.12929992
• SMILES: c1(scc(c1)CN(C1CC1)Cc1c(OC)cccc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN(C1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H21NO2S/c1-13(20)18-9-14(12-22-18)10-19(16-7-8-16)11-15-5-3-4-6-17(15)21-2/h3-6,9,12,16H,7-8,10-11H2,1-2H3
• InChIKey: QMTOOZZELPMRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({cyclopropyl[(2-methoxyphenyl)methyl]amino}methyl)thiophen-2-yl]ethanone
• Synonyms: 1-(4-{[cyclopropyl(2-methoxybenzyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91374
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3803852
• LogD (pH = 7.4): 3.3664117
• Log P: 3.417538
• Molar Refractivity: 90.1804 cm^3
• Polarizability: 34.839523 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.23
• LOG S: -3.25
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7