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

• ChemBase编号: 521485
• 分子式: C22H22ClN3O3S
• 平均质量: 443.94638
• 单一同位素质量: 443.10704026
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN(Cc1nc(no1)Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(Cc1sc2c(c1Cl)cccc2)C
• InChI: InChI=1S/C22H22ClN3O3S/c1-26(12-19-22(23)15-6-4-5-7-18(15)30-19)13-21-24-20(25-29-21)11-14-8-9-16(27-2)17(10-14)28-3/h4-10H,11-13H2,1-3H3
• InChIKey: NOIGNNCAYJOTOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5533752
• LogD (pH = 7.4): 5.125464
• Log P: 5.1408787
• 摩尔折射率: 119.3581 cm^3
• 极化性: 46.53165 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.87
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6