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

• ChemBase编号: 589552
• 分子式: C27H29N3O4S
• 平均质量: 491.60186
• 单一同位素质量: 491.18787742
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCc2cc(c(cc2)OC)OC)cc1)CN(C)C
• Canonical SMILES: COc1cc(CNC(=O)COc2ccc(cc2CN(C)C)c2nc3c(s2)cccc3)ccc1OC
• InChI: InChI=1S/C27H29N3O4S/c1-30(2)16-20-14-19(27-29-21-7-5-6-8-25(21)35-27)10-12-22(20)34-17-26(31)28-15-18-9-11-23(32-3)24(13-18)33-4/h5-14H,15-17H2,1-4H3,(H,28,31)
• InChIKey: AMTKDNZWLPBIRG-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-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(3,4-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.102373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7223372
• LogD (pH = 7.4): 3.4903457
• Log P: 4.225815
• 摩尔折射率: 147.5787 cm^3
• 极化性: 54.98347 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.67
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7