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

• ChemBase编号: 558241
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCC2=CCCCC2)cc1)CN(C)C
• Canonical SMILES: O=C(COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C26H31N3O2S/c1-29(2)17-21-16-20(26-28-22-10-6-7-11-24(22)32-26)12-13-23(21)31-18-25(30)27-15-14-19-8-4-3-5-9-19/h6-8,10-13,16H,3-5,9,14-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: YYKWMARFYPVOKY-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-(cyclohex-1-en-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(cyclohex-1-en-1-yl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(1-cyclohexen-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.366333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3885252
• LogD (pH = 7.4): 4.1565337
• Log P: 4.892003
• 摩尔折射率: 141.3127 cm^3
• 极化性: 52.305313 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 5.48
• LOG S: -5.66
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8