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

• ChemBase编号: 428436
• 分子式: C19H18FNO3S
• 平均质量: 359.4145232
• 单一同位素质量: 359.09914266
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2CC2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C1CC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H18FNO3S/c1-10(22)16-4-5-17(25-16)15-8-13(20)6-12-7-14(24-18(12)15)9-21-19(23)11-2-3-11/h4-6,8,11,14H,2-3,7,9H2,1H3,(H,21,23)
• InChIKey: OYYNVMDQGVSFRC-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}cyclopropanecarboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.28707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9740515
• LogD (pH = 7.4): 2.9740515
• Log P: 2.9740515
• 摩尔折射率: 92.7232 cm^3
• 极化性: 36.68445 Å^3
• 极化表面积: 55.4 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -5.25
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5