4-(2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide

• ChemBase编号: 407813
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: c12OC(Cc2cccc1c1ccc(C(=O)N)cc1)CNC(=O)CSc1ccncc1
• Canonical SMILES: O=C(CSc1ccncc1)NCC1Cc2c(O1)c(ccc2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H21N3O3S/c24-23(28)16-6-4-15(5-7-16)20-3-1-2-17-12-18(29-22(17)20)13-26-21(27)14-30-19-8-10-25-11-9-19/h1-11,18H,12-14H2,(H2,24,28)(H,26,27)
• InChIKey: RTYSBAZKEOWTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• IUPAC传统名: 4-(2-{[2-(pyridin-4-ylsulfanyl)acetamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)benzamide
• 别名: 4-[2-({[(4-pyridinylthio)acetyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.277661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1067867
• LogD (pH = 7.4): 2.2072551
• Log P: 2.2087443
• 摩尔折射率: 117.3577 cm^3
• 极化性: 46.20981 Å^3
• 极化表面积: 94.31 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: 2.65
• LOG S: -5.17
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 7