N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 586152
• 分子式: C26H26FN3O4S
• 平均质量: 495.5657432
• 单一同位素质量: 495.16280555
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C(N2CCOCC2)c2cnccc2)sc(cc1)C(=O)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C26H26FN3O4S/c1-16(31)22-4-5-23(35-22)21-13-19(27)11-18-12-20(34-25(18)21)15-29-26(32)24(17-3-2-6-28-14-17)30-7-9-33-10-8-30/h2-6,11,13-14,20,24H,7-10,12,15H2,1H3,(H,29,32)
• InChIKey: WISLIWGPCMUXCJ-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-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.072588
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5019348
• LogD (pH = 7.4): 2.5848496
• Log P: 2.5860102
• 摩尔折射率: 130.0285 cm^3
• 极化性: 51.276386 Å^3
• 极化表面积: 80.76 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: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.28
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 7