(1-benzothiophen-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 366204
• 分子式: C22H23N3O4S
• 平均质量: 425.50072
• 单一同位素质量: 425.14092723
• SMILES: c1(nc(on1)CN(Cc1sc2c(c1)cccc2)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(OC)ccc(c1OC)c1noc(n1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C22H23N3O4S/c1-25(12-15-11-14-7-5-6-8-18(14)30-15)13-19-23-22(24-29-19)16-9-10-17(26-2)21(28-4)20(16)27-3/h5-11H,12-13H2,1-4H3
• InChIKey: LTPGUAHGWUFPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (1-benzothien-2-ylmethyl)methyl{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6471863
• LogD (pH = 7.4): 4.177408
• Log P: 4.4178286
• 摩尔折射率: 127.0813 cm^3
• 极化性: 46.079517 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.66
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 5