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

• ChemBase编号: 388701
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCC(OC)(C)C)cc1)CN(C)C
• Canonical SMILES: COC(CNC(=O)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C23H29N3O3S/c1-23(2,28-5)15-24-21(27)14-29-19-11-10-16(12-17(19)13-26(3)4)22-25-18-8-6-7-9-20(18)30-22/h6-12H,13-15H2,1-5H3,(H,24,27)
• InChIKey: FWCMNFKUJNFFQS-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-methoxy-2-methylpropyl)acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-(2-methoxy-2-methylpropyl)acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(2-methoxy-2-methylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.301251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9633828
• LogD (pH = 7.4): 2.7313914
• Log P: 3.4668605
• 摩尔折射率: 130.1402 cm^3
• 极化性: 48.415516 Å^3
• 极化表面积: 63.69 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: 3.79
• LOG S: -4.13
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7