N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide

• ChemBase ID: 516893
• Molecular Formular: C17H17N3OS
• Molecular Mass: 311.40138
• Monoisotopic Mass: 311.10923318
• SMILES: c1(sc2c(c1)cccc2)CN(C(=O)CCc1nccnc1)C
• Canonical SMILES: O=C(N(Cc1cc2c(s1)cccc2)C)CCc1cnccn1
• InChI: InChI=1S/C17H17N3OS/c1-20(17(21)7-6-14-11-18-8-9-19-14)12-15-10-13-4-2-3-5-16(13)22-15/h2-5,8-11H,6-7,12H2,1H3
• InChIKey: KVKGOJAVPANDFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• IUPAC Traditional name: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(pyrazin-2-yl)propanamide
• Synonyms: N-(1-benzothien-2-ylmethyl)-N-methyl-3-(2-pyrazinyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8674762
• LogD (pH = 7.4): 1.8674806
• Log P: 1.8674808
• Molar Refractivity: 86.5814 cm^3
• Polarizability: 34.70881 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -3.47
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5