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

• ChemBase编号: 338039
• 分子式: C32H30N4O3S
• 平均质量: 550.6706
• 单一同位素质量: 550.20386184
• SMILES: c1(csc2c1cccc2)c1cc(c(OCC(=O)NCCc2nc3c([nH]2)cccc3)cc1)CN(Cc1cocc1)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(Cc1cocc1)C)c1csc2c1cccc2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C32H30N4O3S/c1-36(17-22-13-15-38-19-22)18-24-16-23(26-21-40-30-9-5-2-6-25(26)30)10-11-29(24)39-20-32(37)33-14-12-31-34-27-7-3-4-8-28(27)35-31/h2-11,13,15-16,19,21H,12,14,17-18,20H2,1H3,(H,33,37)(H,34,35)
• InChIKey: JRQFTBZORWNDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.805592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.240947
• LogD (pH = 7.4): 5.0567513
• Log P: 5.3605676
• 摩尔折射率: 157.0192 cm^3
• 极化性: 64.16666 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.67
• LOG S: -6.65
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 11