2-[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]-1-phenylethan-1-ol

• ChemBase编号: 633015
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(CC(c1ccccc1)O)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C21H25N3O4/c1-24(13-17(25)16-7-5-4-6-8-16)14-21-22-20(23-28-21)12-15-9-10-18(26-2)19(11-15)27-3/h4-11,17,25H,12-14H2,1-3H3
• InChIKey: VCYWGUOXJOFIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)(methyl)amino]-1-phenylethanol
• 别名: 2-[{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6774526
• LogD (pH = 7.4): 2.831758
• Log P: 2.9125586
• 摩尔折射率: 107.3916 cm^3
• 极化性: 40.932938 Å^3
• 极化表面积: 80.85 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: 1
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 80.85 Å^2
• 可自由旋转的化学键: 7