2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-methylacetamide

• ChemBase编号: 350319
• 分子式: C24H24N2O3S
• 平均质量: 420.52396
• 单一同位素质量: 420.15076364
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NC)cc1)CN(Cc1cocc1)C
• Canonical SMILES: CNC(=O)COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2
• InChI: InChI=1S/C24H24N2O3S/c1-25-24(27)15-29-22-8-7-18(21-16-30-23-6-4-3-5-20(21)23)11-19(22)13-26(2)12-17-9-10-28-14-17/h3-11,14,16H,12-13,15H2,1-2H3,(H,25,27)
• InChIKey: BROSGDZAMGDTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-methylacetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-methylacetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.197656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1467443
• LogD (pH = 7.4): 3.7396865
• Log P: 4.0396566
• 摩尔折射率: 119.4697 cm^3
• 极化性: 48.37646 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.98
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 8