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

• ChemBase编号: 578147
• 分子式: C25H31N3O3S
• 平均质量: 453.59694
• 单一同位素质量: 453.20861287
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2CC(OCC2)(C)C)cc1)CN(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C25H31N3O3S/c1-25(2)14-19(11-12-31-25)26-23(29)16-30-21-10-9-17(13-18(21)15-28(3)4)24-27-20-7-5-6-8-22(20)32-24/h5-10,13,19H,11-12,14-16H2,1-4H3,(H,26,29)
• InChIKey: NATZHKVRPFWGDI-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-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(2,2-dimethyloxan-4-yl)acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.156309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97154444
• LogD (pH = 7.4): 2.739553
• Log P: 3.475022
• 摩尔折射率: 137.5722 cm^3
• 极化性: 51.370537 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6