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

• ChemBase编号: 734388
• 分子式: C19H16FN3O2S
• 平均质量: 369.4126432
• 单一同位素质量: 369.09472599
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)Cc1sccc1)F
• Canonical SMILES: O=C(Cc1cccs1)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
• InChI: InChI=1S/C19H16FN3O2S/c20-13-6-12-7-14(10-23-18(24)9-15-2-1-5-26-15)25-19(12)16(8-13)17-11-21-3-4-22-17/h1-6,8,11,14H,7,9-10H2,(H,23,24)
• InChIKey: IXUKZGVELBZNIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4247441
• LogD (pH = 7.4): 2.4247468
• Log P: 2.424747
• 摩尔折射率: 95.1732 cm^3
• 极化性: 37.76752 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: 2.51
• LOG S: -4.9
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5