N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 497776
• 分子式: C23H24N2O2S
• 平均质量: 392.51386
• 单一同位素质量: 392.15584902
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)CCCc1sccc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C)CCCc1cccs1
• InChI: InChI=1S/C23H24N2O2S/c1-16-10-11-21(24-14-16)20-8-2-5-17-13-18(27-23(17)20)15-25-22(26)9-3-6-19-7-4-12-28-19/h2,4-5,7-8,10-12,14,18H,3,6,9,13,15H2,1H3,(H,25,26)
• InChIKey: RTGVIYVBUOQHHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.401324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8867745
• LogD (pH = 7.4): 4.902077
• Log P: 4.902276
• 摩尔折射率: 111.5109 cm^3
• 极化性: 44.44194 Å^3
• 极化表面积: 51.22 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: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.44
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7