N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 485035
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)CCCc1sccc1)C
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(cc(c2)C)c1cnccn1)CCCc1cccs1
• InChI: InChI=1S/C22H23N3O2S/c1-15-10-16-12-17(13-25-21(26)6-2-4-18-5-3-9-28-18)27-22(16)19(11-15)20-14-23-7-8-24-20/h3,5,7-11,14,17H,2,4,6,12-13H2,1H3,(H,25,26)
• InChIKey: SSQBPXIMMPBNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.316134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6846006
• LogD (pH = 7.4): 3.6846037
• Log P: 3.6846037
• 摩尔折射率: 109.354 cm^3
• 极化性: 43.541588 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.85
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7