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

• ChemBase编号: 860849
• 分子式: C25H22FNO3S
• 平均质量: 435.5104832
• 单一同位素质量: 435.13044279
• SMILES: C1(CC1)(C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F)c1ccccc1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C25H22FNO3S/c1-15(28)21-7-8-22(31-21)20-13-18(26)11-16-12-19(30-23(16)20)14-27-24(29)25(9-10-25)17-5-3-2-4-6-17/h2-8,11,13,19H,9-10,12,14H2,1H3,(H,27,29)
• InChIKey: IPRFOPFKHSHJDZ-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}-1-phenylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropane-1-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-phenylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.340157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.66387
• LogD (pH = 7.4): 4.66387
• Log P: 4.66387
• 摩尔折射率: 117.3192 cm^3
• 极化性: 46.24991 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.31
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 6