N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide

• ChemBase编号: 698997
• 分子式: C23H22N2O2S
• 平均质量: 390.49798
• 单一同位素质量: 390.14019895
• SMILES: c12c(c3ncc(cc3)C)cccc2CC(O1)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C23H22N2O2S/c1-15-10-11-20(24-13-15)18-8-5-6-16-12-17(27-22(16)18)14-25-23(26)19-7-3-4-9-21(19)28-2/h3-11,13,17H,12,14H2,1-2H3,(H,25,26)
• InChIKey: RZNVLRKDWNIOFI-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}-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.415285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.7328076
• LogD (pH = 7.4): 4.7481103
• Log P: 4.748309
• 摩尔折射率: 113.9725 cm^3
• 极化性: 44.95944 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.51
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4