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

• ChemBase编号: 376462
• 分子式: C27H30N2O4S
• 平均质量: 478.6031
• 单一同位素质量: 478.19262845
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCCCOC)cc1)CN(Cc1cocc1)C
• Canonical SMILES: COCCCNC(=O)COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2
• InChI: InChI=1S/C27H30N2O4S/c1-29(15-20-10-13-32-17-20)16-22-14-21(24-19-34-26-7-4-3-6-23(24)26)8-9-25(22)33-18-27(30)28-11-5-12-31-2/h3-4,6-10,13-14,17,19H,5,11-12,15-16,18H2,1-2H3,(H,28,30)
• InChIKey: QFVDGVXXUQWASA-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-methoxypropyl)acetamide
• IUPAC传统名: 2-[4-(1-benzothiophen-3-yl)-2-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy]-N-(3-methoxypropyl)acetamide
• 别名: 2-(4-(1-benzothien-3-yl)-2-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)-N-(3-methoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.126975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1597285
• LogD (pH = 7.4): 3.7526708
• Log P: 4.052641
• 摩尔折射率: 135.3786 cm^3
• 极化性: 54.581223 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.7
• LOG S: -4.72
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 11