2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(3-fluorophenyl)ethyl]acetamide

• ChemBase编号: 687861
• 分子式: C26H26FN3O2S
• 平均质量: 463.5669432
• 单一同位素质量: 463.17297631
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCc2cc(F)ccc2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H26FN3O2S/c1-30(2)16-20-15-19(26-29-22-8-3-4-9-24(22)33-26)10-11-23(20)32-17-25(31)28-13-12-18-6-5-7-21(27)14-18/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,28,31)
• InChIKey: WOEQHQPPJYYPDG-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-(3-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(3-fluorophenyl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(3-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.626872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4690428
• LogD (pH = 7.4): 4.2370515
• Log P: 4.9725204
• 摩尔折射率: 139.6237 cm^3
• 极化性: 51.43787 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.74
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8