2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide

• ChemBase编号: 605464
• 分子式: C28H31N3O5S
• 平均质量: 521.62784
• 单一同位素质量: 521.19844211
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCc2cc(c(c(c2)OC)OC)OC)cc1)CN(C)C
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN(C)C)c2nc3c(s2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C28H31N3O5S/c1-31(2)16-20-14-19(28-30-21-8-6-7-9-25(21)37-28)10-11-22(20)36-17-26(32)29-15-18-12-23(33-3)27(35-5)24(13-18)34-4/h6-14H,15-17H2,1-5H3,(H,29,32)
• InChIKey: SZPLQAVODOCQIU-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-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(3,4,5-trimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.994168
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.564666
• LogD (pH = 7.4): 3.3326745
• Log P: 4.0681434
• 摩尔折射率: 154.0419 cm^3
• 极化性: 57.496643 Å^3
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.95
• 极化表面积: 82.15 Å^2
• 可自由旋转的化学键: 7