3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide

• ChemBase ID: 744030
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1(c(=O)cccc1C)CCC(=O)NCc1c2c(sc1)CCCC2
• Canonical SMILES: O=C(CCn1c(C)cccc1=O)NCc1csc2c1CCCC2
• InChI: InChI=1S/C18H22N2O2S/c1-13-5-4-8-18(22)20(13)10-9-17(21)19-11-14-12-23-16-7-3-2-6-15(14)16/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,19,21)
• InChIKey: JRKXUOWUKJRTQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-(2-methyl-6-oxopyridin-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
• Synonyms: 3-(6-methyl-2-oxopyridin-1(2H)-yl)-N-(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.674794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6639488
• LogD (pH = 7.4): 2.6639488
• Log P: 2.6639488
• Molar Refractivity: 95.4027 cm^3
• Polarizability: 35.078514 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.83
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 5