N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 765402
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: S1C(C(=O)NCc2ncc(nc2)C)Cc2c1cccc2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C15H15N3OS/c1-10-7-17-12(8-16-10)9-18-15(19)14-6-11-4-2-3-5-13(11)20-14/h2-5,7-8,14H,6,9H2,1H3,(H,18,19)
• InChIKey: LNHCRHAAPBPSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.203141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9386458
• LogD (pH = 7.4): 0.93866014
• Log P: 0.9386609
• 摩尔折射率: 79.191 cm^3
• 极化性: 30.78047 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.04
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3