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

• ChemBase编号: 441938
• 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)NCc2c(c(OC)ccc2)OC)cc1)CN(C)C
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H29N3O4S/c1-30(2)16-20-14-18(27-29-21-9-5-6-11-24(21)35-27)12-13-22(20)34-17-25(31)28-15-19-8-7-10-23(32-3)26(19)33-4/h5-14H,15-17H2,1-4H3,(H,28,31)
• InChIKey: MWTKJSLWDGGKDO-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-[(2,3-dimethoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[(2,3-dimethoxyphenyl)methyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-(2,3-dimethoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.940607
• 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: 54.98371 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: -4.48
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 7