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

• ChemBase编号: 369243
• 分子式: C26H28N2O4S
• 平均质量: 464.57652
• 单一同位素质量: 464.17697839
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCCCO)cc1)CN(Cc1cocc1)C
• Canonical SMILES: OCCCNC(=O)COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2
• InChI: InChI=1S/C26H28N2O4S/c1-28(14-19-9-12-31-16-19)15-21-13-20(23-18-33-25-6-3-2-5-22(23)25)7-8-24(21)32-17-26(30)27-10-4-11-29/h2-3,5-9,12-13,16,18,29H,4,10-11,14-15,17H2,1H3,(H,27,30)
• InChIKey: ORLBRHNWPWJWPC-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-(3-hydroxypropyl)acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.026976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5166022
• LogD (pH = 7.4): 3.1095443
• Log P: 3.4095147
• 摩尔折射率: 130.6274 cm^3
• 极化性: 52.662495 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -4.24
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 11