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

• ChemBase编号: 435919
• 分子式: C22H22FN3O3S
• 平均质量: 427.4917832
• 单一同位素质量: 427.1365908
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: O=C(Cn1nc(cc1C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H22FN3O3S/c1-12-6-13(2)26(25-12)11-21(28)24-10-17-8-15-7-16(23)9-18(22(15)29-17)20-5-4-19(30-20)14(3)27/h4-7,9,17H,8,10-11H2,1-3H3,(H,24,28)
• InChIKey: HSDIPOXIGNUOAN-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-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethylpyrazol-1-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.078253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6251037
• LogD (pH = 7.4): 2.6275897
• Log P: 2.6276217
• 摩尔折射率: 123.4675 cm^3
• 极化性: 43.663834 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.92
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6