N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-chloropyridine-4-carboxamide

• ChemBase编号: 422239
• 分子式: C21H16ClFN2O3S
• 平均质量: 430.8797432
• 单一同位素质量: 430.05541928
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)c2cc(ncc2)Cl)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C21H16ClFN2O3S/c1-11(26)17-2-3-18(29-17)16-9-14(23)6-13-7-15(28-20(13)16)10-25-21(27)12-4-5-24-19(22)8-12/h2-6,8-9,15H,7,10H2,1H3,(H,25,27)
• InChIKey: LWASGIHHTRQZEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-chloropyridine-4-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-chloropyridine-4-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-chloroisonicotinamide

理论计算性质

JChem

• Acid pKa: 13.747374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6549785
• LogD (pH = 7.4): 3.654979
• Log P: 3.654979
• 摩尔折射率: 109.7037 cm^3
• 极化性: 42.33781 Å^3
• 极化表面积: 68.29 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: 4.55
• LOG S: -6.98
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5