2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 417850
• 分子式: C27H26ClN5O2S
• 平均质量: 520.04564
• 单一同位素质量: 519.14957378
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCc2nc3c([nH]2)ccc(c3)Cl)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C27H26ClN5O2S/c1-33(2)15-18-13-17(27-32-21-5-3-4-6-24(21)36-27)7-10-23(18)35-16-26(34)29-12-11-25-30-20-9-8-19(28)14-22(20)31-25/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,29,34)(H,30,31)
• InChIKey: ZSCZAUBVUNDNOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.7040615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0860124
• LogD (pH = 7.4): 4.0038266
• Log P: 4.7416396
• 摩尔折射率: 152.394 cm^3
• 极化性: 57.979427 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 5.09
• LOG S: -6.33
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8