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

• ChemBase编号: 638337
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: n1(nc(cc1C)C)C(C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H24FN3O3S/c1-12-7-13(2)27(26-12)14(3)23(29)25-11-18-9-16-8-17(24)10-19(22(16)30-18)21-6-5-20(31-21)15(4)28/h5-8,10,14,18H,9,11H2,1-4H3,(H,25,29)
• InChIKey: BLVOSABFFCZMIZ-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)propanamide
• 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)propanamide
• 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)propanamide

理论计算性质

JChem

• Acid pKa: 14.085912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1940303
• LogD (pH = 7.4): 3.196356
• Log P: 3.1963859
• 摩尔折射率: 127.9614 cm^3
• 极化性: 45.49898 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: 4.53
• LOG S: -7.26
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 6