({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 700426
• 分子式: C21H22N4O3S2
• 平均质量: 442.55438
• 单一同位素质量: 442.11333258
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C21H22N4O3S2/c1-25(11-15-13-30-21(22-15)18-5-4-8-29-18)12-20-23-19(24-28-20)10-14-6-7-16(26-2)17(9-14)27-3/h4-9,13H,10-12H2,1-3H3
• InChIKey: BBBGKVILNAZPJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: ({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl){[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}amine
• 别名: 1-[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8487818
• LogD (pH = 7.4): 3.9761612
• Log P: 3.9780529
• 摩尔折射率: 128.1068 cm^3
• 极化性: 45.229347 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7