N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 416935
• 分子式: C23H24FN3O3S
• 平均质量: 441.5183632
• 单一同位素质量: 441.15224086
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCc2c([nH]nc2C)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCc1c(C)n[nH]c1C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H24FN3O3S/c1-12-18(13(2)27-26-12)4-7-22(29)25-11-17-9-15-8-16(24)10-19(23(15)30-17)21-6-5-20(31-21)14(3)28/h5-6,8,10,17H,4,7,9,11H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: DVISZDQDQSOBOU-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}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.3288145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1048524
• LogD (pH = 7.4): 3.1082358
• Log P: 3.1082792
• 摩尔折射率: 118.0755 cm^3
• 极化性: 45.498314 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.87
• LOG S: -6.78
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 7