N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase编号: 696368
• 分子式: C17H18ClNO2S2
• 平均质量: 367.91332
• 单一同位素质量: 367.0467485
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H18ClNO2S2/c1-22-4-3-16(20)19-9-14-7-13-6-12(11-2-5-23-10-11)8-15(18)17(13)21-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
• InChIKey: COFVBZKAFSYIIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• 别名: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 14.840939
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.026948
• LogD (pH = 7.4): 4.026948
• Log P: 4.026948
• 摩尔折射率: 97.0226 cm^3
• 极化性: 38.91107 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.63
• LOG S: -6.22
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5