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

• ChemBase编号: 316718
• 分子式: C27H29N3O3S
• 平均质量: 475.60246
• 单一同位素质量: 475.1929628
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)NCCc2ccc(cc2)OC)cc1)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc(cc1CN(C)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C27H29N3O3S/c1-30(2)17-21-16-20(27-29-23-6-4-5-7-25(23)34-27)10-13-24(21)33-18-26(31)28-15-14-19-8-11-22(32-3)12-9-19/h4-13,16H,14-15,17-18H2,1-3H3,(H,28,31)
• InChIKey: VTZCMRNPBYJFCP-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-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-{4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy}-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.142562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1686697
• LogD (pH = 7.4): 3.9366782
• Log P: 4.6721473
• 摩尔折射率: 145.8705 cm^3
• 极化性: 54.324615 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.22
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8