N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase ID: 830573
• Molecular Formular: C20H18N2OS
• Molecular Mass: 334.43472
• Monoisotopic Mass: 334.11398421
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C20H18N2OS/c1-22(13-15-7-4-9-17-16(15)8-5-11-21-17)20(23)19-12-14-6-2-3-10-18(14)24-19/h2-11,19H,12-13H2,1H3
• InChIKey: GFFFVVMUYFWHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-(quinolin-5-ylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
• Synonyms: N-methyl-N-(5-quinolinylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.429956
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5244093
• LogD (pH = 7.4): 3.5422616
• Log P: 3.5424945
• Molar Refractivity: 98.2535 cm^3
• Polarizability: 39.318325 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.27
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3