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

• ChemBase编号: 389740
• 分子式: C31H27N3O3S2
• 平均质量: 553.69438
• 单一同位素质量: 553.14938374
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCc2nc3c(s2)cccc3)cc1)CN(Cc1cocc1)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C31H27N3O3S2/c1-34(16-21-12-13-36-18-21)17-23-14-22(25-20-38-28-8-4-2-6-24(25)28)10-11-27(23)37-19-30(35)32-15-31-33-26-7-3-5-9-29(26)39-31/h2-14,18,20H,15-17,19H2,1H3,(H,32,35)
• InChIKey: QRDHKSYQZGAWSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78101
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.084559
• LogD (pH = 7.4): 5.6775494
• Log P: 5.9775224
• 摩尔折射率: 154.48 cm^3
• 极化性: 63.27799 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.97
• LOG S: -6.57
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 10