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

• ChemBase编号: 818344
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCc2ccncc2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCc1ccncc1
• InChI: InChI=1S/C24H24N4O2S/c1-28(2)15-19-13-18(24-27-20-5-3-4-6-22(20)31-24)7-8-21(19)30-16-23(29)26-14-17-9-11-25-12-10-17/h3-13H,14-16H2,1-2H3,(H,26,29)
• InChIKey: GIHCDXMITDKSSJ-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-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.095859
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71032053
• LogD (pH = 7.4): 2.5863948
• Log P: 3.323485
• 摩尔折射率: 132.4954 cm^3
• 极化性: 49.059994 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.14
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7