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

• ChemBase编号: 606872
• 分子式: C22H23N3O3S
• 平均质量: 409.50132
• 单一同位素质量: 409.14601261
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C22H23N3O3S/c1-25(13-17-12-16-6-4-5-7-20(16)29-17)14-22-23-21(24-28-22)11-15-8-9-18(26-2)19(10-15)27-3/h4-10,12H,11,13-14H2,1-3H3
• InChIKey: UMYBLIKILFLCFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2732985
• LogD (pH = 7.4): 4.482705
• Log P: 4.5766907
• 摩尔折射率: 114.5533 cm^3
• 极化性: 44.629063 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.67
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6