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

• ChemBase编号: 549572
• 分子式: C22H18ClNO4S
• 平均质量: 427.90062
• 单一同位素质量: 427.06450674
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C22H18ClNO4S/c23-18-9-15(14-3-4-29-11-14)7-16-8-17(28-22(16)18)10-24-21(25)6-13-1-2-19-20(5-13)27-12-26-19/h1-5,7,9,11,17H,6,8,10,12H2,(H,24,25)
• InChIKey: KSFPCBFQNJCRQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.462022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.4263783
• LogD (pH = 7.4): 4.4263783
• Log P: 4.4263783
• 摩尔折射率: 110.4302 cm^3
• 极化性: 44.234383 Å^3
• 极化表面积: 56.79 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: 4
• 质子供体: 1
• Log P: 4.86
• LOG S: -6.33
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5