N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

• ChemBase编号: 719142
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c1(scc2c1CCCC2)C(=O)NCCc1nccnc1
• Canonical SMILES: O=C(c1scc2c1CCCC2)NCCc1cnccn1
• InChI: InChI=1S/C15H17N3OS/c19-15(18-6-5-12-9-16-7-8-17-12)14-13-4-2-1-3-11(13)10-20-14/h7-10H,1-6H2,(H,18,19)
• InChIKey: IWYIIEMZODKNKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide
• 别名: N-[2-(2-pyrazinyl)ethyl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.893862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0203063
• LogD (pH = 7.4): 2.0203106
• Log P: 2.0203106
• 摩尔折射率: 78.8812 cm^3
• 极化性: 29.79883 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.42
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4