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

• ChemBase编号: 373041
• 分子式: C19H16ClN3O2S
• 平均质量: 385.86724
• 单一同位素质量: 385.06517545
• SMILES: c12c(cc(cc2Cl)c2nccnc2)CC(O1)CNC(=O)Cc1cscc1
• Canonical SMILES: O=C(Cc1cscc1)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C19H16ClN3O2S/c20-16-8-13(17-10-21-2-3-22-17)6-14-7-15(25-19(14)16)9-23-18(24)5-12-1-4-26-11-12/h1-4,6,8,10-11,15H,5,7,9H2,(H,23,24)
• InChIKey: NIYRWJDVBKBMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7536445
• LogD (pH = 7.4): 2.7536502
• Log P: 2.7536502
• 摩尔折射率: 99.9775 cm^3
• 极化性: 39.981525 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.55
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5