N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 537521
• Molecular Formular: C19H20N2OS
• Molecular Mass: 324.4399
• Monoisotopic Mass: 324.12963427
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)sc2c(c1)cccc2
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H20N2OS/c1-13-8-9-20-16(10-13)11-14(2)21(3)19(22)18-12-15-6-4-5-7-17(15)23-18/h4-10,12,14H,11H2,1-3H3
• InChIKey: QXRGGRUYALOGMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1-benzothiophene-2-carboxamide
• Synonyms: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8377244
• LogD (pH = 7.4): 4.031786
• Log P: 4.034984
• Molar Refractivity: 94.1469 cm^3
• Polarizability: 37.1836 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.17
• LOG S: -2.98
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4