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

• ChemBase编号: 848355
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NC2CC2)cc1)CN(C)C
• Canonical SMILES: O=C(NC1CC1)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H23N3O2S/c1-24(2)12-15-11-14(21-23-17-5-3-4-6-19(17)27-21)7-10-18(15)26-13-20(25)22-16-8-9-16/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,22,25)
• InChIKey: AZJXFNXFNODINA-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-cyclopropylacetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-cyclopropylacetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-cyclopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.089679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7787712
• LogD (pH = 7.4): 2.5467799
• Log P: 3.2822487
• 摩尔折射率: 117.2509 cm^3
• 极化性: 43.3168 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.86
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6