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

• ChemBase编号: 562838
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCc2ncccc2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCCc1ccccn1
• InChI: InChI=1S/C25H26N4O2S/c1-29(2)16-19-15-18(25-28-21-8-3-4-9-23(21)32-25)10-11-22(19)31-17-24(30)27-14-12-20-7-5-6-13-26-20/h3-11,13,15H,12,14,16-17H2,1-2H3,(H,27,30)
• InChIKey: SLDSOIZFGLBYPB-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-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.027856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0944947
• LogD (pH = 7.4): 2.9059157
• Log P: 3.6419697
• 摩尔折射率: 136.6726 cm^3
• 极化性: 50.907608 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.91
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8