5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one

• ChemBase ID: 557335
• Molecular Formular: C24H28N2O2S
• Molecular Mass: 408.55632
• Monoisotopic Mass: 408.18714915
• SMILES: N1(C(=O)CCC(N(Cc2sc3c(c2)cccc3)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CCC1=O)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C24H28N2O2S/c1-25(17-22-15-19-5-3-4-6-23(19)29-22)20-9-12-24(27)26(14-13-20)16-18-7-10-21(28-2)11-8-18/h3-8,10-11,15,20H,9,12-14,16-17H2,1-2H3
• InChIKey: DTMZTTKBKUGPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
• IUPAC Traditional name: 5-[(1-benzothiophen-2-ylmethyl)(methyl)amino]-1-[(4-methoxyphenyl)methyl]azepan-2-one
• Synonyms: 5-[(1-benzothien-2-ylmethyl)(methyl)amino]-1-(4-methoxybenzyl)-2-azepanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63763
• LogD (pH = 7.4): 1.6624937
• Log P: 4.082177
• Molar Refractivity: 118.5219 cm^3
• Polarizability: 47.202656 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -3.62
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5